(3S)-N-benzyl-1-[[5-(piperidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidine-3-carboxamide

C23H30N4O4S — CID 93058426

IUPAC(3S)-N-benzyl-1-[[5-(piperidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidine-3-carboxamide
SMILESO=C(NCc1ccccc1)[C@H]1CCCN(S(=O)(=O)c2c[nH]c(C(=O)N3CCCCC3)c2)C1
InChIInChI=1S/C23H30N4O4S/c28-22(25-15-18-8-3-1-4-9-18)19-10-7-13-27(17-19)32(30,31)20-14-21(24-16-20)23(29)26-11-5-2-6-12-26/h1,3-4,8-9,14,16,19,24H,2,5-7,10-13,15,17H2,(H,25,28)/t19-/m0/s1
InChIKeyVVBQHUSTVRUFQG-IBGZPJMESA-N
MW458.58 g/mol
LogP2.36
Rot. Bonds6

About (3S)-N-benzyl-1-[[5-(piperidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidine-3-carboxamide

(3S)-N-benzyl-1-[[5-(piperidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidine-3-carboxamide (PubChem CID 93058426) has the molecular formula C23H30N4O4S and a molecular weight of 458.58 g/mol. Its IUPAC name is (3S)-N-benzyl-1-[[5-(piperidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-benzyl-1-[[5-(piperidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidine-3-carboxamide
PubChem CID93058426
Molecular FormulaC23H30N4O4S
Molecular Weight458.58 g/mol
Exact Mass458.20
IUPAC Name(3S)-N-benzyl-1-[[5-(piperidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidine-3-carboxamide
SMILESO=C(NCc1ccccc1)[C@H]1CCCN(S(=O)(=O)c2c[nH]c(C(=O)N3CCCCC3)c2)C1
InChIInChI=1S/C23H30N4O4S/c28-22(25-15-18-8-3-1-4-9-18)19-10-7-13-27(17-19)32(30,31)20-14-21(24-16-20)23(29)26-11-5-2-6-12-26/h1,3-4,8-9,14,16,19,24H,2,5-7,10-13,15,17H2,(H,25,28)/t19-/m0/s1
InChIKeyVVBQHUSTVRUFQG-IBGZPJMESA-N
XLogP2.36
TPSA102.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.58
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S)-N-benzyl-1-[[5-(piperidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 53079217
N-[(4-fluorophenyl)methyl]-1-[[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidine-3-carboxamide
CID 53079181
(3R)-N-[(2-methylphenyl)methyl]-1-[[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidine-3-carboxamide
CID 97044170
(3R)-1-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide
CID 97044232
1-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-ethylpiperidine-3-carboxamide
CID 53079224
N-[(4-methylphenyl)methyl]-1-[[5-(4-methylpiperidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidine-3-carboxamide
CID 53028709
[(3R)-1-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidin-3-yl]-(azepan-1-yl)methanone
CID 97044205
1-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-(2-ethylphenyl)piperidine-3-carboxamide
CID 53079210
(3S)-1-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-cyclopropylpiperidine-3-carboxamide
CID 97044216
(3S)-N-cyclopentyl-1-[[5-(piperidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidine-3-carboxamide
CID 93058387
(3R)-N-cyclopentyl-1-[[5-(piperidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidine-3-carboxamide
CID 93058388
(3S)-1-(benzenesulfonyl)-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide
CID 28562114

Frequently Asked Questions

What is the IUPAC name of (3S)-N-benzyl-1-[[5-(piperidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-N-benzyl-1-[[5-(piperidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidine-3-carboxamide (CID 93058426) is (3S)-N-benzyl-1-[[5-(piperidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-benzyl-1-[[5-(piperidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-benzyl-1-[[5-(piperidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidine-3-carboxamide is O=C(NCc1ccccc1)[C@H]1CCCN(S(=O)(=O)c2c[nH]c(C(=O)N3CCCCC3)c2)C1.
What is the InChIKey of (3S)-N-benzyl-1-[[5-(piperidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidine-3-carboxamide?
The InChIKey is VVBQHUSTVRUFQG-IBGZPJMESA-N. The full InChI is InChI=1S/C23H30N4O4S/c28-22(25-15-18-8-3-1-4-9-18)19-10-7-13-27(17-19)32(30,31)20-14-21(24-16-20)23(29)26-11-5-2-6-12-26/h1,3-4,8-9,14,16,19,24H,2,5-7,10-13,15,17H2,(H,25,28)/t19-/m0/s1.
What are the key properties of (3S)-N-benzyl-1-[[5-(piperidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidine-3-carboxamide?
(3S)-N-benzyl-1-[[5-(piperidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidine-3-carboxamide has a molecular weight of 458.58 g/mol, XLogP of 2.36, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-benzyl-1-[[5-(piperidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidine-3-carboxamide is sourced from PubChem (CID 93058426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).