N-(4-methylphenyl)-1-[[5-(piperidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidine-3-carboxamide

C23H30N4O4S — CID 53028694

IUPACN-(4-methylphenyl)-1-[[5-(piperidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidine-3-carboxamide
SMILESCc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3c[nH]c(C(=O)N4CCCCC4)c3)C2)cc1
InChIInChI=1S/C23H30N4O4S/c1-17-7-9-19(10-8-17)25-22(28)18-6-5-13-27(16-18)32(30,31)20-14-21(24-15-20)23(29)26-11-3-2-4-12-26/h7-10,14-15,18,24H,2-6,11-13,16H2,1H3,(H,25,28)
InChIKeyAXAPKLPAFXTQHL-UHFFFAOYSA-N
MW458.58 g/mol
LogP2.99
Rot. Bonds5

About N-(4-methylphenyl)-1-[[5-(piperidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidine-3-carboxamide

N-(4-methylphenyl)-1-[[5-(piperidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidine-3-carboxamide (PubChem CID 53028694) has the molecular formula C23H30N4O4S and a molecular weight of 458.58 g/mol. Its IUPAC name is N-(4-methylphenyl)-1-[[5-(piperidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidine-3-carboxamide.

Molecular Properties

Compound NameN-(4-methylphenyl)-1-[[5-(piperidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidine-3-carboxamide
PubChem CID53028694
Molecular FormulaC23H30N4O4S
Molecular Weight458.58 g/mol
Exact Mass458.20
IUPAC NameN-(4-methylphenyl)-1-[[5-(piperidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidine-3-carboxamide
SMILESCc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3c[nH]c(C(=O)N4CCCCC4)c3)C2)cc1
InChIInChI=1S/C23H30N4O4S/c1-17-7-9-19(10-8-17)25-22(28)18-6-5-13-27(16-18)32(30,31)20-14-21(24-15-20)23(29)26-11-3-2-4-12-26/h7-10,14-15,18,24H,2-6,11-13,16H2,1H3,(H,25,28)
InChIKeyAXAPKLPAFXTQHL-UHFFFAOYSA-N
XLogP2.99
TPSA102.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.58
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-N-(4-methylphenyl)-1-[[5-(4-methylpiperidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidine-3-carboxamide
CID 93058474
(3S)-N-(3,4-dimethylphenyl)-1-[[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidine-3-carboxamide
CID 97044131
(3R)-N-(3-chloro-4-methylphenyl)-1-[[5-(piperidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidine-3-carboxamide
CID 93058401
(3S)-1-[[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-[4-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 97044155
1-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 53079217
(3R)-N-(2,3-dimethylphenyl)-1-[[5-(piperidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidine-3-carboxamide
CID 93058389
1-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-(2,3-dimethylphenyl)piperidine-3-carboxamide
CID 53079209
(3R)-1-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-(3-chlorophenyl)piperidine-3-carboxamide
CID 97044178
(3R)-N-(4-ethylphenyl)-1-[[5-(4-methylpiperidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidine-3-carboxamide
CID 93058445
(3R)-1-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-(3-methoxyphenyl)piperidine-3-carboxamide
CID 97044174
1-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-(2-ethylphenyl)piperidine-3-carboxamide
CID 53079210
1-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-ethylpiperidine-3-carboxamide
CID 53079224

Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)-1-[[5-(piperidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidine-3-carboxamide?
The IUPAC name of N-(4-methylphenyl)-1-[[5-(piperidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidine-3-carboxamide (CID 53028694) is N-(4-methylphenyl)-1-[[5-(piperidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidine-3-carboxamide.
What is the SMILES notation for N-(4-methylphenyl)-1-[[5-(piperidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidine-3-carboxamide?
The canonical SMILES for N-(4-methylphenyl)-1-[[5-(piperidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidine-3-carboxamide is Cc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3c[nH]c(C(=O)N4CCCCC4)c3)C2)cc1.
What is the InChIKey of N-(4-methylphenyl)-1-[[5-(piperidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidine-3-carboxamide?
The InChIKey is AXAPKLPAFXTQHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O4S/c1-17-7-9-19(10-8-17)25-22(28)18-6-5-13-27(16-18)32(30,31)20-14-21(24-15-20)23(29)26-11-3-2-4-12-26/h7-10,14-15,18,24H,2-6,11-13,16H2,1H3,(H,25,28).
What are the key properties of N-(4-methylphenyl)-1-[[5-(piperidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidine-3-carboxamide?
N-(4-methylphenyl)-1-[[5-(piperidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidine-3-carboxamide has a molecular weight of 458.58 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-1-[[5-(piperidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidine-3-carboxamide is sourced from PubChem (CID 53028694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).