1-carbamoyl-4-[[1-(2,6-dichloro-N-sulfinoanilino)cyclopropanecarbonyl]amino]adamantane

C21H25Cl2N3O4S — CID 71247747

IUPAC1-carbamoyl-4-[[1-(2,6-dichloro-N-sulfinoanilino)cyclopropanecarbonyl]amino]adamantane
SMILESNC(=O)C12CC3CC(C1)C(NC(=O)C1(N(c4c(Cl)cccc4Cl)S(=O)O)CC1)C(C3)C2
InChIInChI=1S/C21H25Cl2N3O4S/c22-14-2-1-3-15(23)17(14)26(31(29)30)21(4-5-21)19(28)25-16-12-6-11-7-13(16)10-20(8-11,9-12)18(24)27/h1-3,11-13,16H,4-10H2,(H2,24,27)(H,25,28)(H,29,30)
InChIKeyKOPGGZLODHTTMP-UHFFFAOYSA-N
MW486.42 g/mol
LogP3.27
Rot. Bonds6

About 1-carbamoyl-4-[[1-(2,6-dichloro-N-sulfinoanilino)cyclopropanecarbonyl]amino]adamantane

1-carbamoyl-4-[[1-(2,6-dichloro-N-sulfinoanilino)cyclopropanecarbonyl]amino]adamantane (PubChem CID 71247747) has the molecular formula C21H25Cl2N3O4S and a molecular weight of 486.42 g/mol. Its IUPAC name is 1-carbamoyl-4-[[1-(2,6-dichloro-N-sulfinoanilino)cyclopropanecarbonyl]amino]adamantane.

Molecular Properties

Compound Name1-carbamoyl-4-[[1-(2,6-dichloro-N-sulfinoanilino)cyclopropanecarbonyl]amino]adamantane
PubChem CID71247747
Molecular FormulaC21H25Cl2N3O4S
Molecular Weight486.42 g/mol
Exact Mass485.09
IUPAC Name1-carbamoyl-4-[[1-(2,6-dichloro-N-sulfinoanilino)cyclopropanecarbonyl]amino]adamantane
SMILESNC(=O)C12CC3CC(C1)C(NC(=O)C1(N(c4c(Cl)cccc4Cl)S(=O)O)CC1)C(C3)C2
InChIInChI=1S/C21H25Cl2N3O4S/c22-14-2-1-3-15(23)17(14)26(31(29)30)21(4-5-21)19(28)25-16-12-6-11-7-13(16)10-20(8-11,9-12)18(24)27/h1-3,11-13,16H,4-10H2,(H2,24,27)(H,25,28)(H,29,30)
InChIKeyKOPGGZLODHTTMP-UHFFFAOYSA-N
XLogP3.27
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.42
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[[1-(2-bromo-N-sulfinoanilino)cyclopentanecarbonyl]amino]-1-carbamoyladamantane
CID 71247838
4-[[1-[(2,6-dichlorophenyl)sulfonyl-methylamino]cyclopropanecarbonyl]amino]adamantane-1-carboxamide
CID 71543143
7-[[1-[(5-carbamoyl-2-adamantyl)carbamoyl]cyclopropyl]-sulfinoamino]-1-methylindole
CID 118035245
5-[[1-[(5-carbamoyl-2-adamantyl)carbamoyl]cyclopropyl]-sulfinoamino]-1-methylpyrazole
CID 118035089
1-carbamoyl-4-[[1-(3-fluoro-4-methyl-N-sulfinoanilino)cyclobutanecarbonyl]amino]adamantane
CID 71247556
4-[[1-(2-bromo-N-sulfinatoanilino)cyclohexanecarbonyl]amino]-1-carbamoyladamantane
CID 71247935
4-[[1-[(3-chloro-2-methylphenyl)sulfonylamino]cyclopropanecarbonyl]amino]adamantane-1-carboxamide
CID 90294151
1-carbamoyl-4-[[1-(2-methyl-N-sulfinatoanilino)cyclopentanecarbonyl]amino]adamantane
CID 71247841
(3S,5R)-4-[(1-phenylcyclopropanecarbonyl)amino]adamantane-1-carboxamide
CID 11624224
4-[[1-[methyl-(4-phenylphenyl)sulfonylamino]cyclopropanecarbonyl]amino]adamantane-1-carboxamide
CID 71543048
2-[[1-[(5-carbamoyl-2-adamantyl)carbamoyl]cyclopropyl]methyl-sulfinatoamino]thiophene
CID 118035341
(3S,5R)-4-[[1-(2-fluorophenyl)cyclopentanecarbonyl]amino]adamantane-1-carboxamide
CID 11696680

Frequently Asked Questions

What is the IUPAC name of 1-carbamoyl-4-[[1-(2,6-dichloro-N-sulfinoanilino)cyclopropanecarbonyl]amino]adamantane?
The IUPAC name of 1-carbamoyl-4-[[1-(2,6-dichloro-N-sulfinoanilino)cyclopropanecarbonyl]amino]adamantane (CID 71247747) is 1-carbamoyl-4-[[1-(2,6-dichloro-N-sulfinoanilino)cyclopropanecarbonyl]amino]adamantane.
What is the SMILES notation for 1-carbamoyl-4-[[1-(2,6-dichloro-N-sulfinoanilino)cyclopropanecarbonyl]amino]adamantane?
The canonical SMILES for 1-carbamoyl-4-[[1-(2,6-dichloro-N-sulfinoanilino)cyclopropanecarbonyl]amino]adamantane is NC(=O)C12CC3CC(C1)C(NC(=O)C1(N(c4c(Cl)cccc4Cl)S(=O)O)CC1)C(C3)C2.
What is the InChIKey of 1-carbamoyl-4-[[1-(2,6-dichloro-N-sulfinoanilino)cyclopropanecarbonyl]amino]adamantane?
The InChIKey is KOPGGZLODHTTMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25Cl2N3O4S/c22-14-2-1-3-15(23)17(14)26(31(29)30)21(4-5-21)19(28)25-16-12-6-11-7-13(16)10-20(8-11,9-12)18(24)27/h1-3,11-13,16H,4-10H2,(H2,24,27)(H,25,28)(H,29,30).
What are the key properties of 1-carbamoyl-4-[[1-(2,6-dichloro-N-sulfinoanilino)cyclopropanecarbonyl]amino]adamantane?
1-carbamoyl-4-[[1-(2,6-dichloro-N-sulfinoanilino)cyclopropanecarbonyl]amino]adamantane has a molecular weight of 486.42 g/mol, XLogP of 3.27, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbamoyl-4-[[1-(2,6-dichloro-N-sulfinoanilino)cyclopropanecarbonyl]amino]adamantane is sourced from PubChem (CID 71247747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).