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

C16H20N2O4S2 — CID 54072413

IUPAC2-[(4-butylthiophen-2-yl)methylamino]-5-sulfamoylbenzoic acid
SMILESCCCCc1csc(CNc2ccc(S(N)(=O)=O)cc2C(=O)O)c1
InChIInChI=1S/C16H20N2O4S2/c1-2-3-4-11-7-12(23-10-11)9-18-15-6-5-13(24(17,21)22)8-14(15)16(19)20/h5-8,10,18H,2-4,9H2,1H3,(H,19,20)(H2,17,21,22)
InChIKeyMHJIDKQGUMANBT-UHFFFAOYSA-N
MW368.48 g/mol
LogP3.05
Rot. Bonds8

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

2-[(4-butylthiophen-2-yl)methylamino]-5-sulfamoylbenzoic acid (PubChem CID 54072413) has the molecular formula C16H20N2O4S2 and a molecular weight of 368.48 g/mol. Its IUPAC name is 2-[(4-butylthiophen-2-yl)methylamino]-5-sulfamoylbenzoic acid.

Molecular Properties

Compound Name2-[(4-butylthiophen-2-yl)methylamino]-5-sulfamoylbenzoic acid
PubChem CID54072413
Molecular FormulaC16H20N2O4S2
Molecular Weight368.48 g/mol
Exact Mass368.09
IUPAC Name2-[(4-butylthiophen-2-yl)methylamino]-5-sulfamoylbenzoic acid
SMILESCCCCc1csc(CNc2ccc(S(N)(=O)=O)cc2C(=O)O)c1
InChIInChI=1S/C16H20N2O4S2/c1-2-3-4-11-7-12(23-10-11)9-18-15-6-5-13(24(17,21)22)8-14(15)16(19)20/h5-8,10,18H,2-4,9H2,1H3,(H,19,20)(H2,17,21,22)
InChIKeyMHJIDKQGUMANBT-UHFFFAOYSA-N
XLogP3.05
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-propan-2-ylthiophen-2-yl)methylamino]-5-sulfamoylbenzoic acid
CID 54552550
5-sulfamoyl-2-(2-thiophen-2-ylethylamino)benzoic acid
CID 43322707
2-(1,2-oxazol-3-ylmethylamino)-5-sulfamoylbenzoic acid
CID 81178457
2-(3-methoxypropylamino)-5-sulfamoylbenzoic acid
CID 43235564
2-(prop-2-enylamino)-5-sulfamoylbenzoic acid
CID 43088442
2-(butan-2-ylamino)-5-sulfamoylbenzoic acid
CID 43088437
2-[[(2S)-pentan-2-yl]amino]-5-sulfamoylbenzoic acid
CID 93293868
2-[[(2R)-pentan-2-yl]amino]-5-sulfamoylbenzoic acid
CID 93293867
2-[(2-methylcyclopropyl)methylamino]-5-sulfamoylbenzoic acid
CID 113463888
2-[[1-(2-hydroxyethyl)cyclopropyl]methylamino]-5-sulfamoylbenzoic acid
CID 114756979
2-hexoxy-5-sulfamoylbenzoic acid
CID 43322679
2-(butylamino)-5-(propan-2-ylsulfamoyl)benzoic acid
CID 99981727

Frequently Asked Questions

What is the IUPAC name of 2-[(4-butylthiophen-2-yl)methylamino]-5-sulfamoylbenzoic acid?
The IUPAC name of 2-[(4-butylthiophen-2-yl)methylamino]-5-sulfamoylbenzoic acid (CID 54072413) is 2-[(4-butylthiophen-2-yl)methylamino]-5-sulfamoylbenzoic acid.
What is the SMILES notation for 2-[(4-butylthiophen-2-yl)methylamino]-5-sulfamoylbenzoic acid?
The canonical SMILES for 2-[(4-butylthiophen-2-yl)methylamino]-5-sulfamoylbenzoic acid is CCCCc1csc(CNc2ccc(S(N)(=O)=O)cc2C(=O)O)c1.
What is the InChIKey of 2-[(4-butylthiophen-2-yl)methylamino]-5-sulfamoylbenzoic acid?
The InChIKey is MHJIDKQGUMANBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4S2/c1-2-3-4-11-7-12(23-10-11)9-18-15-6-5-13(24(17,21)22)8-14(15)16(19)20/h5-8,10,18H,2-4,9H2,1H3,(H,19,20)(H2,17,21,22).
What are the key properties of 2-[(4-butylthiophen-2-yl)methylamino]-5-sulfamoylbenzoic acid?
2-[(4-butylthiophen-2-yl)methylamino]-5-sulfamoylbenzoic acid has a molecular weight of 368.48 g/mol, XLogP of 3.05, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-butylthiophen-2-yl)methylamino]-5-sulfamoylbenzoic acid is sourced from PubChem (CID 54072413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).