4-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-3-(thiophen-2-ylsulfonylamino)benzoic acid

C21H27N3O4S2 — CID 92866779

IUPAC4-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-3-(thiophen-2-ylsulfonylamino)benzoic acid
SMILESO=C(O)c1ccc(N2CCC[C@@H](CN3CCCC3)C2)c(NS(=O)(=O)c2cccs2)c1
InChIInChI=1S/C21H27N3O4S2/c25-21(26)17-7-8-19(18(13-17)22-30(27,28)20-6-4-12-29-20)24-11-3-5-16(15-24)14-23-9-1-2-10-23/h4,6-8,12-13,16,22H,1-3,5,9-11,14-15H2,(H,25,26)/t16-/m0/s1
InChIKeyZUKHZCVDZLUAJB-INIZCTEOSA-N
MW449.60 g/mol
LogP3.56
Rot. Bonds7

About 4-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-3-(thiophen-2-ylsulfonylamino)benzoic acid

4-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-3-(thiophen-2-ylsulfonylamino)benzoic acid (PubChem CID 92866779) has the molecular formula C21H27N3O4S2 and a molecular weight of 449.60 g/mol. Its IUPAC name is 4-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-3-(thiophen-2-ylsulfonylamino)benzoic acid.

Molecular Properties

Compound Name4-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-3-(thiophen-2-ylsulfonylamino)benzoic acid
PubChem CID92866779
Molecular FormulaC21H27N3O4S2
Molecular Weight449.60 g/mol
Exact Mass449.14
IUPAC Name4-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-3-(thiophen-2-ylsulfonylamino)benzoic acid
SMILESO=C(O)c1ccc(N2CCC[C@@H](CN3CCCC3)C2)c(NS(=O)(=O)c2cccs2)c1
InChIInChI=1S/C21H27N3O4S2/c25-21(26)17-7-8-19(18(13-17)22-30(27,28)20-6-4-12-29-20)24-11-3-5-16(15-24)14-23-9-1-2-10-23/h4,6-8,12-13,16,22H,1-3,5,9-11,14-15H2,(H,25,26)/t16-/m0/s1
InChIKeyZUKHZCVDZLUAJB-INIZCTEOSA-N
XLogP3.56
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-5-(thiophen-2-ylsulfonylamino)pyridine-3-carboxylic acid
CID 53056892
3-[(3-fluorophenyl)sulfonylamino]-4-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid
CID 92888085
3-[(3,4-dimethylphenyl)sulfonylamino]-4-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid
CID 92888076
3-[(4-ethoxyphenyl)sulfonylamino]-4-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid
CID 92888089
3-benzamido-4-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid
CID 95064055
3-[(4-chlorobenzoyl)amino]-4-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid
CID 53052878
3-[(2-methylbenzoyl)amino]-4-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid
CID 95064032
4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(thiophen-2-ylsulfonylamino)benzoic acid
CID 46291877
5-[(5-chlorothiophen-2-yl)sulfonylamino]-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid
CID 46292305
4-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-3-(thiophen-2-ylsulfonylamino)benzoic acid;2,2,2-trifluoroacetic acid
CID 146055883
N-(5-fluoro-2-piperidin-1-ylphenyl)thiophene-2-sulfonamide
CID 113092648
3-[(5-bromothiophen-2-yl)sulfonylamino]-4-(3-methylpiperidin-1-yl)benzoic acid
CID 46292370

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-3-(thiophen-2-ylsulfonylamino)benzoic acid?
The IUPAC name of 4-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-3-(thiophen-2-ylsulfonylamino)benzoic acid (CID 92866779) is 4-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-3-(thiophen-2-ylsulfonylamino)benzoic acid.
What is the SMILES notation for 4-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-3-(thiophen-2-ylsulfonylamino)benzoic acid?
The canonical SMILES for 4-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-3-(thiophen-2-ylsulfonylamino)benzoic acid is O=C(O)c1ccc(N2CCC[C@@H](CN3CCCC3)C2)c(NS(=O)(=O)c2cccs2)c1.
What is the InChIKey of 4-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-3-(thiophen-2-ylsulfonylamino)benzoic acid?
The InChIKey is ZUKHZCVDZLUAJB-INIZCTEOSA-N. The full InChI is InChI=1S/C21H27N3O4S2/c25-21(26)17-7-8-19(18(13-17)22-30(27,28)20-6-4-12-29-20)24-11-3-5-16(15-24)14-23-9-1-2-10-23/h4,6-8,12-13,16,22H,1-3,5,9-11,14-15H2,(H,25,26)/t16-/m0/s1.
What are the key properties of 4-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-3-(thiophen-2-ylsulfonylamino)benzoic acid?
4-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-3-(thiophen-2-ylsulfonylamino)benzoic acid has a molecular weight of 449.60 g/mol, XLogP of 3.56, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-3-(thiophen-2-ylsulfonylamino)benzoic acid is sourced from PubChem (CID 92866779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).