4-[[(2R)-oxolan-2-yl]methylamino]-3-(3-propan-2-yloxypropylsulfamoyl)benzoic acid

C18H28N2O6S — CID 99980386

IUPAC4-[[(2R)-oxolan-2-yl]methylamino]-3-(3-propan-2-yloxypropylsulfamoyl)benzoic acid
SMILESCC(C)OCCCNS(=O)(=O)c1cc(C(=O)O)ccc1NC[C@H]1CCCO1
InChIInChI=1S/C18H28N2O6S/c1-13(2)25-10-4-8-20-27(23,24)17-11-14(18(21)22)6-7-16(17)19-12-15-5-3-9-26-15/h6-7,11,13,15,19-20H,3-5,8-10,12H2,1-2H3,(H,21,22)/t15-/m1/s1
InChIKeyPHYGFPVXACOECW-OAHLLOKOSA-N
MW400.50 g/mol
LogP2.07
Rot. Bonds11

About 4-[[(2R)-oxolan-2-yl]methylamino]-3-(3-propan-2-yloxypropylsulfamoyl)benzoic acid

4-[[(2R)-oxolan-2-yl]methylamino]-3-(3-propan-2-yloxypropylsulfamoyl)benzoic acid (PubChem CID 99980386) has the molecular formula C18H28N2O6S and a molecular weight of 400.50 g/mol. Its IUPAC name is 4-[[(2R)-oxolan-2-yl]methylamino]-3-(3-propan-2-yloxypropylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name4-[[(2R)-oxolan-2-yl]methylamino]-3-(3-propan-2-yloxypropylsulfamoyl)benzoic acid
PubChem CID99980386
Molecular FormulaC18H28N2O6S
Molecular Weight400.50 g/mol
Exact Mass400.17
IUPAC Name4-[[(2R)-oxolan-2-yl]methylamino]-3-(3-propan-2-yloxypropylsulfamoyl)benzoic acid
SMILESCC(C)OCCCNS(=O)(=O)c1cc(C(=O)O)ccc1NC[C@H]1CCCO1
InChIInChI=1S/C18H28N2O6S/c1-13(2)25-10-4-8-20-27(23,24)17-11-14(18(21)22)6-7-16(17)19-12-15-5-3-9-26-15/h6-7,11,13,15,19-20H,3-5,8-10,12H2,1-2H3,(H,21,22)/t15-/m1/s1
InChIKeyPHYGFPVXACOECW-OAHLLOKOSA-N
XLogP2.07
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[[(2R)-oxolan-2-yl]methylamino]-3-(3-propan-2-yloxypropylsulfamoyl)benzoic acid with MolForge

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Related Compounds

2-[[(2S)-oxolan-2-yl]methylamino]-5-(3-propan-2-yloxypropylsulfamoyl)benzoic acid
CID 99986124
4-(2-methoxyethylamino)-3-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoic acid
CID 99979861
3-[[(2R)-oxolan-2-yl]methylsulfamoyl]-4-(pentylamino)benzoic acid
CID 99979972
3-(oxolan-2-ylmethylsulfamoyl)-4-(pentylamino)benzoic acid
CID 133255526
4-(methylamino)-3-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoic acid
CID 99988466
3-(cyclopentylsulfamoyl)-4-[[(2S)-oxolan-2-yl]methylamino]benzoic acid
CID 99978317
4-[[(2S)-1-methoxypropan-2-yl]amino]-3-(3-propan-2-yloxypropylsulfamoyl)benzoic acid
CID 99980434
5-(3-methylbutylsulfamoyl)-2-[[(2R)-oxolan-2-yl]methylamino]benzoic acid
CID 99986424
4-(furan-2-ylmethylamino)-3-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzoic acid
CID 99979922
propan-2-yl 3-[(4-methoxyphenyl)sulfamoyl]-4-(oxolan-2-ylmethylamino)benzoate
CID 133240954
3-(3-methoxypropylsulfamoyl)-4-[[(1S)-1-phenylethyl]amino]benzoic acid
CID 99978937
3-bromo-4-(oxolan-2-ylmethylamino)benzoic acid
CID 82800763

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-oxolan-2-yl]methylamino]-3-(3-propan-2-yloxypropylsulfamoyl)benzoic acid?
The IUPAC name of 4-[[(2R)-oxolan-2-yl]methylamino]-3-(3-propan-2-yloxypropylsulfamoyl)benzoic acid (CID 99980386) is 4-[[(2R)-oxolan-2-yl]methylamino]-3-(3-propan-2-yloxypropylsulfamoyl)benzoic acid.
What is the SMILES notation for 4-[[(2R)-oxolan-2-yl]methylamino]-3-(3-propan-2-yloxypropylsulfamoyl)benzoic acid?
The canonical SMILES for 4-[[(2R)-oxolan-2-yl]methylamino]-3-(3-propan-2-yloxypropylsulfamoyl)benzoic acid is CC(C)OCCCNS(=O)(=O)c1cc(C(=O)O)ccc1NC[C@H]1CCCO1.
What is the InChIKey of 4-[[(2R)-oxolan-2-yl]methylamino]-3-(3-propan-2-yloxypropylsulfamoyl)benzoic acid?
The InChIKey is PHYGFPVXACOECW-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H28N2O6S/c1-13(2)25-10-4-8-20-27(23,24)17-11-14(18(21)22)6-7-16(17)19-12-15-5-3-9-26-15/h6-7,11,13,15,19-20H,3-5,8-10,12H2,1-2H3,(H,21,22)/t15-/m1/s1.
What are the key properties of 4-[[(2R)-oxolan-2-yl]methylamino]-3-(3-propan-2-yloxypropylsulfamoyl)benzoic acid?
4-[[(2R)-oxolan-2-yl]methylamino]-3-(3-propan-2-yloxypropylsulfamoyl)benzoic acid has a molecular weight of 400.50 g/mol, XLogP of 2.07, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R)-oxolan-2-yl]methylamino]-3-(3-propan-2-yloxypropylsulfamoyl)benzoic acid is sourced from PubChem (CID 99980386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).