2-[(4-propan-2-ylthiophen-2-yl)methylamino]-5-sulfamoylbenzoic acid

C15H18N2O4S2 — CID 54552550

IUPAC2-[(4-propan-2-ylthiophen-2-yl)methylamino]-5-sulfamoylbenzoic acid
SMILESCC(C)c1csc(CNc2ccc(S(N)(=O)=O)cc2C(=O)O)c1
InChIInChI=1S/C15H18N2O4S2/c1-9(2)10-5-11(22-8-10)7-17-14-4-3-12(23(16,20)21)6-13(14)15(18)19/h3-6,8-9,17H,7H2,1-2H3,(H,18,19)(H2,16,20,21)
InChIKeyZKXMNHOPTQKNBQ-UHFFFAOYSA-N
MW354.45 g/mol
LogP2.83
Rot. Bonds6

About 2-[(4-propan-2-ylthiophen-2-yl)methylamino]-5-sulfamoylbenzoic acid

2-[(4-propan-2-ylthiophen-2-yl)methylamino]-5-sulfamoylbenzoic acid (PubChem CID 54552550) has the molecular formula C15H18N2O4S2 and a molecular weight of 354.45 g/mol. Its IUPAC name is 2-[(4-propan-2-ylthiophen-2-yl)methylamino]-5-sulfamoylbenzoic acid.

Molecular Properties

Compound Name2-[(4-propan-2-ylthiophen-2-yl)methylamino]-5-sulfamoylbenzoic acid
PubChem CID54552550
Molecular FormulaC15H18N2O4S2
Molecular Weight354.45 g/mol
Exact Mass354.07
IUPAC Name2-[(4-propan-2-ylthiophen-2-yl)methylamino]-5-sulfamoylbenzoic acid
SMILESCC(C)c1csc(CNc2ccc(S(N)(=O)=O)cc2C(=O)O)c1
InChIInChI=1S/C15H18N2O4S2/c1-9(2)10-5-11(22-8-10)7-17-14-4-3-12(23(16,20)21)6-13(14)15(18)19/h3-6,8-9,17H,7H2,1-2H3,(H,18,19)(H2,16,20,21)
InChIKeyZKXMNHOPTQKNBQ-UHFFFAOYSA-N
XLogP2.83
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-butylthiophen-2-yl)methylamino]-5-sulfamoylbenzoic acid
CID 54072413
2-(butan-2-ylamino)-5-sulfamoylbenzoic acid
CID 43088437
2-(1,2-oxazol-3-ylmethylamino)-5-sulfamoylbenzoic acid
CID 81178457
5-sulfamoyl-2-(2-thiophen-2-ylethylamino)benzoic acid
CID 43322707
2-(prop-2-enylamino)-5-sulfamoylbenzoic acid
CID 43088442
2-[[(2R)-pentan-2-yl]amino]-5-sulfamoylbenzoic acid
CID 93293867
2-[[(2S)-pentan-2-yl]amino]-5-sulfamoylbenzoic acid
CID 93293868
2-(3-methoxypropylamino)-5-sulfamoylbenzoic acid
CID 43235564
2-[(2-methylcyclopropyl)methylamino]-5-sulfamoylbenzoic acid
CID 113463888
2-[(3-hydroxy-4-methoxybutyl)amino]-5-sulfamoylbenzoic acid
CID 106247934
methyl 2-(3-methylbutylamino)-5-sulfamoylbenzoate
CID 47146285
4-ethyl-5-sulfamoyl-2-(thiophen-2-ylmethylamino)benzoic acid
CID 21499400

Frequently Asked Questions

What is the IUPAC name of 2-[(4-propan-2-ylthiophen-2-yl)methylamino]-5-sulfamoylbenzoic acid?
The IUPAC name of 2-[(4-propan-2-ylthiophen-2-yl)methylamino]-5-sulfamoylbenzoic acid (CID 54552550) is 2-[(4-propan-2-ylthiophen-2-yl)methylamino]-5-sulfamoylbenzoic acid.
What is the SMILES notation for 2-[(4-propan-2-ylthiophen-2-yl)methylamino]-5-sulfamoylbenzoic acid?
The canonical SMILES for 2-[(4-propan-2-ylthiophen-2-yl)methylamino]-5-sulfamoylbenzoic acid is CC(C)c1csc(CNc2ccc(S(N)(=O)=O)cc2C(=O)O)c1.
What is the InChIKey of 2-[(4-propan-2-ylthiophen-2-yl)methylamino]-5-sulfamoylbenzoic acid?
The InChIKey is ZKXMNHOPTQKNBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4S2/c1-9(2)10-5-11(22-8-10)7-17-14-4-3-12(23(16,20)21)6-13(14)15(18)19/h3-6,8-9,17H,7H2,1-2H3,(H,18,19)(H2,16,20,21).
What are the key properties of 2-[(4-propan-2-ylthiophen-2-yl)methylamino]-5-sulfamoylbenzoic acid?
2-[(4-propan-2-ylthiophen-2-yl)methylamino]-5-sulfamoylbenzoic acid has a molecular weight of 354.45 g/mol, XLogP of 2.83, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-propan-2-ylthiophen-2-yl)methylamino]-5-sulfamoylbenzoic acid is sourced from PubChem (CID 54552550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).