2-[1-(benzenesulfonyl)-3-[2-(2-carbamoylpyrrolidin-1-yl)ethyl]piperidin-4-yl]acetic acid

C20H29N3O5S — CID 74576776

IUPAC2-[1-(benzenesulfonyl)-3-[2-(2-carbamoylpyrrolidin-1-yl)ethyl]piperidin-4-yl]acetic acid
SMILESNC(=O)C1CCCN1CCC1CN(S(=O)(=O)c2ccccc2)CCC1CC(=O)O
InChIInChI=1S/C20H29N3O5S/c21-20(26)18-7-4-10-22(18)11-8-16-14-23(12-9-15(16)13-19(24)25)29(27,28)17-5-2-1-3-6-17/h1-3,5-6,15-16,18H,4,7-14H2,(H2,21,26)(H,24,25)
InChIKeyIIYOZLZQJJTAEO-UHFFFAOYSA-N
MW423.54 g/mol
LogP1.13
Rot. Bonds8

About 2-[1-(benzenesulfonyl)-3-[2-(2-carbamoylpyrrolidin-1-yl)ethyl]piperidin-4-yl]acetic acid

2-[1-(benzenesulfonyl)-3-[2-(2-carbamoylpyrrolidin-1-yl)ethyl]piperidin-4-yl]acetic acid (PubChem CID 74576776) has the molecular formula C20H29N3O5S and a molecular weight of 423.54 g/mol. Its IUPAC name is 2-[1-(benzenesulfonyl)-3-[2-(2-carbamoylpyrrolidin-1-yl)ethyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(benzenesulfonyl)-3-[2-(2-carbamoylpyrrolidin-1-yl)ethyl]piperidin-4-yl]acetic acid
PubChem CID74576776
Molecular FormulaC20H29N3O5S
Molecular Weight423.54 g/mol
Exact Mass423.18
IUPAC Name2-[1-(benzenesulfonyl)-3-[2-(2-carbamoylpyrrolidin-1-yl)ethyl]piperidin-4-yl]acetic acid
SMILESNC(=O)C1CCCN1CCC1CN(S(=O)(=O)c2ccccc2)CCC1CC(=O)O
InChIInChI=1S/C20H29N3O5S/c21-20(26)18-7-4-10-22(18)11-8-16-14-23(12-9-15(16)13-19(24)25)29(27,28)17-5-2-1-3-6-17/h1-3,5-6,15-16,18H,4,7-14H2,(H2,21,26)(H,24,25)
InChIKeyIIYOZLZQJJTAEO-UHFFFAOYSA-N
XLogP1.13
TPSA121.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3S,4S)-3-[2-(4-acetyl-1,4-diazepan-1-yl)ethyl]-1-(benzenesulfonyl)piperidin-4-yl]acetic acid
CID 162802683
ethyl 2-[(3R,4S)-3-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]ethyl]-1-(2-phenylacetyl)piperidin-4-yl]acetate
CID 28959398
2-[(3R,4S)-1-(benzenesulfonyl)-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid
CID 45360514
1-[1-(benzenesulfonyl)piperidine-3-carbonyl]piperidine-4-carboxamide
CID 5033864
2-[(3R,4S)-1-(4-methylphenyl)sulfonyl-3-[2-[N-(2-morpholin-4-ylethyl)anilino]ethyl]piperidin-4-yl]acetic acid
CID 28960205
2-[(3R,4S)-1-(benzenesulfonyl)-3-ethylpiperidin-4-yl]-N-propylacetamide
CID 11912071
(2R)-1-benzylpyrrolidine-2-carboxamide;hydrochloride
CID 141477985
2-[1-(benzenesulfonyl)-3-ethylpiperidin-4-yl]-N-(2-hydroxyethyl)acetamide
CID 73138946
1-[1-(benzenesulfonyl)piperidine-4-carbonyl]piperidine-3-carboxamide
CID 42910389
2-[(3R,4S)-1-(benzenesulfonyl)-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid
CID 118769465
2-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]guanidine
CID 110930257
N-[2-(aminomethyl)cyclopentyl]-1-(benzenesulfonyl)piperidine-3-carboxamide
CID 119603072

Frequently Asked Questions

What is the IUPAC name of 2-[1-(benzenesulfonyl)-3-[2-(2-carbamoylpyrrolidin-1-yl)ethyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-(benzenesulfonyl)-3-[2-(2-carbamoylpyrrolidin-1-yl)ethyl]piperidin-4-yl]acetic acid (CID 74576776) is 2-[1-(benzenesulfonyl)-3-[2-(2-carbamoylpyrrolidin-1-yl)ethyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-(benzenesulfonyl)-3-[2-(2-carbamoylpyrrolidin-1-yl)ethyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-(benzenesulfonyl)-3-[2-(2-carbamoylpyrrolidin-1-yl)ethyl]piperidin-4-yl]acetic acid is NC(=O)C1CCCN1CCC1CN(S(=O)(=O)c2ccccc2)CCC1CC(=O)O.
What is the InChIKey of 2-[1-(benzenesulfonyl)-3-[2-(2-carbamoylpyrrolidin-1-yl)ethyl]piperidin-4-yl]acetic acid?
The InChIKey is IIYOZLZQJJTAEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O5S/c21-20(26)18-7-4-10-22(18)11-8-16-14-23(12-9-15(16)13-19(24)25)29(27,28)17-5-2-1-3-6-17/h1-3,5-6,15-16,18H,4,7-14H2,(H2,21,26)(H,24,25).
What are the key properties of 2-[1-(benzenesulfonyl)-3-[2-(2-carbamoylpyrrolidin-1-yl)ethyl]piperidin-4-yl]acetic acid?
2-[1-(benzenesulfonyl)-3-[2-(2-carbamoylpyrrolidin-1-yl)ethyl]piperidin-4-yl]acetic acid has a molecular weight of 423.54 g/mol, XLogP of 1.13, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(benzenesulfonyl)-3-[2-(2-carbamoylpyrrolidin-1-yl)ethyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 74576776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).