adamantane-1-carbonitrile;2-(1-adamantyl)-4-chloro-7-methylquinazoline;2-(1-adamantyl)-7-methyl-3H-quinazolin-4-one;2-(1-adamantyl)-7-methyl-4-[3-[2-(sulfamoylamino)ethyl]azetidin-1-yl]quinazoline;2-amino-4-methylbenzoic acid;methyl 2-amino-4-methylbenzoate;3-[2-(sulfamoylamino)ethyl]azetidine

C95H124ClN15O9S2 — CID 165005598

About adamantane-1-carbonitrile;2-(1-adamantyl)-4-chloro-7-methylquinazoline;2-(1-adamantyl)-7-methyl-3H-quinazolin-4-one;2-(1-adamantyl)-7-methyl-4-[3-[2-(sulfamoylamino)ethyl]azetidin-1-yl]quinazoline;2-amino-4-methylbenzoic acid;methyl 2-amino-4-methylbenzoate;3-[2-(sulfamoylamino)ethyl]azetidine

adamantane-1-carbonitrile;2-(1-adamantyl)-4-chloro-7-methylquinazoline;2-(1-adamantyl)-7-methyl-3H-quinazolin-4-one;2-(1-adamantyl)-7-methyl-4-[3-[2-(sulfamoylamino)ethyl]azetidin-1-yl]quinazoline;2-amino-4-methylbenzoic acid;methyl 2-amino-4-methylbenzoate;3-[2-(sulfamoylamino)ethyl]azetidine (PubChem CID 165005598) has the molecular formula C95H124ClN15O9S2 and a molecular weight of 1719.72 g/mol. Its IUPAC name is adamantane-1-carbonitrile;2-(1-adamantyl)-4-chloro-7-methylquinazoline;2-(1-adamantyl)-7-methyl-3H-quinazolin-4-one;2-(1-adamantyl)-7-methyl-4-[3-[2-(sulfamoylamino)ethyl]azetidin-1-yl]quinazoline;2-amino-4-methylbenzoic acid;methyl 2-amino-4-methylbenzoate;3-[2-(sulfamoylamino)ethyl]azetidine.

Molecular Properties

• Compound Name: adamantane-1-carbonitrile;2-(1-adamantyl)-4-chloro-7-methylquinazoline;2-(1-adamantyl)-7-methyl-3H-quinazolin-4-one;2-(1-adamantyl)-7-methyl-4-[3-[2-(sulfamoylamino)ethyl]azetidin-1-yl]quinazoline;2-amino-4-methylbenzoic acid;methyl 2-amino-4-methylbenzoate;3-[2-(sulfamoylamino)ethyl]azetidine
• PubChem CID: 165005598
• Molecular Formula: C95H124ClN15O9S2
• Molecular Weight: 1719.72 g/mol
• Exact Mass: 1717.88
• IUPAC Name: adamantane-1-carbonitrile;2-(1-adamantyl)-4-chloro-7-methylquinazoline;2-(1-adamantyl)-7-methyl-3H-quinazolin-4-one;2-(1-adamantyl)-7-methyl-4-[3-[2-(sulfamoylamino)ethyl]azetidin-1-yl]quinazoline;2-amino-4-methylbenzoic acid;methyl 2-amino-4-methylbenzoate;3-[2-(sulfamoylamino)ethyl]azetidine
• SMILES: COC(=O)c1ccc(C)cc1N.Cc1ccc(C(=O)O)c(N)c1.Cc1ccc2c(=O)[nH]c(C34CC5CC(CC(C5)C3)C4)nc2c1.Cc1ccc2c(Cl)nc(C34CC5CC(CC(C5)C3)C4)nc2c1.Cc1ccc2c(N3CC(CCNS(N)(=O)=O)C3)nc(C34CC5CC(CC(C5)C3)C4)nc2c1.N#CC12CC3CC(CC(C3)C1)C2.NS(=O)(=O)NCCC1CNC1
• InChI: InChI=1S/C24H33N5O2S.C19H21ClN2.C19H22N2O.C11H15N.C9H11NO2.C8H9NO2.C5H13N3O2S/c1-15-2-3-20-21(6-15)27-23(24-10-17-7-18(11-24)9-19(8-17)12-24)28-22(20)29-13-16(14-29)4-5-26-32(25,30)31;1-11-2-3-15-16(4-11)21-18(22-17(15)20)19-8-12-5-13(9-19)7-14(6-12)10-19;1-11-2-3-15-16(4-11)20-18(21-17(15)22)19-8-12-5-13(9-19)7-14(6-12)10-19;12-7-11-4-8-1-9(5-11)3-10(2-8)6-11;1-6-3-4-7(8(10)5-6)9(11)12-2;1-5-2-3-6(8(10)11)7(9)4-5;6-11(9,10)8-2-1-5-3-7-4-5/h2-3,6,16-19,26H,4-5,7-14H2,1H3,(H2,25,30,31);2-4,12-14H,5-10H2,1H3;2-4,12-14H,5-10H2,1H3,(H,20,21,22);8-10H,1-6H2;3-5H,10H2,1-2H3;2-4H,9H2,1H3,(H,10,11);5,7-8H,1-4H2,(H2,6,9,10)
• InChIKey: IXIBHKRQGZRDEH-UHFFFAOYSA-N
• XLogP: 15.54
• TPSA: 396.39 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1719.72
LogP ≤ 5	15.54
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of adamantane-1-carbonitrile;2-(1-adamantyl)-4-chloro-7-methylquinazoline;2-(1-adamantyl)-7-methyl-3H-quinazolin-4-one;2-(1-adamantyl)-7-methyl-4-[3-[2-(sulfamoylamino)ethyl]azetidin-1-yl]quinazoline;2-amino-4-methylbenzoic acid;methyl 2-amino-4-methylbenzoate;3-[2-(sulfamoylamino)ethyl]azetidine?

The IUPAC name of adamantane-1-carbonitrile;2-(1-adamantyl)-4-chloro-7-methylquinazoline;2-(1-adamantyl)-7-methyl-3H-quinazolin-4-one;2-(1-adamantyl)-7-methyl-4-[3-[2-(sulfamoylamino)ethyl]azetidin-1-yl]quinazoline;2-amino-4-methylbenzoic acid;methyl 2-amino-4-methylbenzoate;3-[2-(sulfamoylamino)ethyl]azetidine (CID 165005598) is adamantane-1-carbonitrile;2-(1-adamantyl)-4-chloro-7-methylquinazoline;2-(1-adamantyl)-7-methyl-3H-quinazolin-4-one;2-(1-adamantyl)-7-methyl-4-[3-[2-(sulfamoylamino)ethyl]azetidin-1-yl]quinazoline;2-amino-4-methylbenzoic acid;methyl 2-amino-4-methylbenzoate;3-[2-(sulfamoylamino)ethyl]azetidine.

What is the SMILES notation for adamantane-1-carbonitrile;2-(1-adamantyl)-4-chloro-7-methylquinazoline;2-(1-adamantyl)-7-methyl-3H-quinazolin-4-one;2-(1-adamantyl)-7-methyl-4-[3-[2-(sulfamoylamino)ethyl]azetidin-1-yl]quinazoline;2-amino-4-methylbenzoic acid;methyl 2-amino-4-methylbenzoate;3-[2-(sulfamoylamino)ethyl]azetidine?

The canonical SMILES for adamantane-1-carbonitrile;2-(1-adamantyl)-4-chloro-7-methylquinazoline;2-(1-adamantyl)-7-methyl-3H-quinazolin-4-one;2-(1-adamantyl)-7-methyl-4-[3-[2-(sulfamoylamino)ethyl]azetidin-1-yl]quinazoline;2-amino-4-methylbenzoic acid;methyl 2-amino-4-methylbenzoate;3-[2-(sulfamoylamino)ethyl]azetidine is COC(=O)c1ccc(C)cc1N.Cc1ccc(C(=O)O)c(N)c1.Cc1ccc2c(=O)[nH]c(C34CC5CC(CC(C5)C3)C4)nc2c1.Cc1ccc2c(Cl)nc(C34CC5CC(CC(C5)C3)C4)nc2c1.Cc1ccc2c(N3CC(CCNS(N)(=O)=O)C3)nc(C34CC5CC(CC(C5)C3)C4)nc2c1.N#CC12CC3CC(CC(C3)C1)C2.NS(=O)(=O)NCCC1CNC1.

What is the InChIKey of adamantane-1-carbonitrile;2-(1-adamantyl)-4-chloro-7-methylquinazoline;2-(1-adamantyl)-7-methyl-3H-quinazolin-4-one;2-(1-adamantyl)-7-methyl-4-[3-[2-(sulfamoylamino)ethyl]azetidin-1-yl]quinazoline;2-amino-4-methylbenzoic acid;methyl 2-amino-4-methylbenzoate;3-[2-(sulfamoylamino)ethyl]azetidine?

The InChIKey is IXIBHKRQGZRDEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O2S.C19H21ClN2.C19H22N2O.C11H15N.C9H11NO2.C8H9NO2.C5H13N3O2S/c1-15-2-3-20-21(6-15)27-23(24-10-17-7-18(11-24)9-19(8-17)12-24)28-22(20)29-13-16(14-29)4-5-26-32(25,30)31;1-11-2-3-15-16(4-11)21-18(22-17(15)20)19-8-12-5-13(9-19)7-14(6-12)10-19;1-11-2-3-15-16(4-11)20-18(21-17(15)22)19-8-12-5-13(9-19)7-14(6-12)10-19;12-7-11-4-8-1-9(5-11)3-10(2-8)6-11;1-6-3-4-7(8(10)5-6)9(11)12-2;1-5-2-3-6(8(10)11)7(9)4-5;6-11(9,10)8-2-1-5-3-7-4-5/h2-3,6,16-19,26H,4-5,7-14H2,1H3,(H2,25,30,31);2-4,12-14H,5-10H2,1H3;2-4,12-14H,5-10H2,1H3,(H,20,21,22);8-10H,1-6H2;3-5H,10H2,1-2H3;2-4H,9H2,1H3,(H,10,11);5,7-8H,1-4H2,(H2,6,9,10).

What are the key properties of adamantane-1-carbonitrile;2-(1-adamantyl)-4-chloro-7-methylquinazoline;2-(1-adamantyl)-7-methyl-3H-quinazolin-4-one;2-(1-adamantyl)-7-methyl-4-[3-[2-(sulfamoylamino)ethyl]azetidin-1-yl]quinazoline;2-amino-4-methylbenzoic acid;methyl 2-amino-4-methylbenzoate;3-[2-(sulfamoylamino)ethyl]azetidine?

adamantane-1-carbonitrile;2-(1-adamantyl)-4-chloro-7-methylquinazoline;2-(1-adamantyl)-7-methyl-3H-quinazolin-4-one;2-(1-adamantyl)-7-methyl-4-[3-[2-(sulfamoylamino)ethyl]azetidin-1-yl]quinazoline;2-amino-4-methylbenzoic acid;methyl 2-amino-4-methylbenzoate;3-[2-(sulfamoylamino)ethyl]azetidine has a molecular weight of 1719.72 g/mol, XLogP of 15.54, 14 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for adamantane-1-carbonitrile;2-(1-adamantyl)-4-chloro-7-methylquinazoline;2-(1-adamantyl)-7-methyl-3H-quinazolin-4-one;2-(1-adamantyl)-7-methyl-4-[3-[2-(sulfamoylamino)ethyl]azetidin-1-yl]quinazoline;2-amino-4-methylbenzoic acid;methyl 2-amino-4-methylbenzoate;3-[2-(sulfamoylamino)ethyl]azetidine is sourced from PubChem (CID 165005598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).