N-(3-cyanophenyl)-1-methyl-4-piperidin-1-ylsulfonyl-N-propan-2-ylpyrrole-2-carboxamide

C21H26N4O3S — CID 60615586

IUPACN-(3-cyanophenyl)-1-methyl-4-piperidin-1-ylsulfonyl-N-propan-2-ylpyrrole-2-carboxamide
SMILESCC(C)N(C(=O)c1cc(S(=O)(=O)N2CCCCC2)cn1C)c1cccc(C#N)c1
InChIInChI=1S/C21H26N4O3S/c1-16(2)25(18-9-7-8-17(12-18)14-22)21(26)20-13-19(15-23(20)3)29(27,28)24-10-5-4-6-11-24/h7-9,12-13,15-16H,4-6,10-11H2,1-3H3
InChIKeyBCDJPUGMPVSQRB-UHFFFAOYSA-N
MW414.53 g/mol
LogP3.13
Rot. Bonds5

About N-(3-cyanophenyl)-1-methyl-4-piperidin-1-ylsulfonyl-N-propan-2-ylpyrrole-2-carboxamide

N-(3-cyanophenyl)-1-methyl-4-piperidin-1-ylsulfonyl-N-propan-2-ylpyrrole-2-carboxamide (PubChem CID 60615586) has the molecular formula C21H26N4O3S and a molecular weight of 414.53 g/mol. Its IUPAC name is N-(3-cyanophenyl)-1-methyl-4-piperidin-1-ylsulfonyl-N-propan-2-ylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(3-cyanophenyl)-1-methyl-4-piperidin-1-ylsulfonyl-N-propan-2-ylpyrrole-2-carboxamide
PubChem CID60615586
Molecular FormulaC21H26N4O3S
Molecular Weight414.53 g/mol
Exact Mass414.17
IUPAC NameN-(3-cyanophenyl)-1-methyl-4-piperidin-1-ylsulfonyl-N-propan-2-ylpyrrole-2-carboxamide
SMILESCC(C)N(C(=O)c1cc(S(=O)(=O)N2CCCCC2)cn1C)c1cccc(C#N)c1
InChIInChI=1S/C21H26N4O3S/c1-16(2)25(18-9-7-8-17(12-18)14-22)21(26)20-13-19(15-23(20)3)29(27,28)24-10-5-4-6-11-24/h7-9,12-13,15-16H,4-6,10-11H2,1-3H3
InChIKeyBCDJPUGMPVSQRB-UHFFFAOYSA-N
XLogP3.13
TPSA86.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-ethyl-1-methyl-N-phenyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide
CID 18102236
N-ethyl-1-methyl-N-(3-methylphenyl)-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide
CID 22518978
N-[1-(3-chlorophenyl)ethyl]-N,1-dimethyl-4-piperidin-1-ylsulfonylpyrrole-2-carboxamide
CID 55632246
N-phenyl-3-piperidin-1-ylsulfonyl-N-propan-2-ylbenzamide
CID 55362996
N,1-dimethyl-N-(4-methylphenyl)-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide
CID 6625756
4-[4-(1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carbonyl)-1,4-diazepan-1-yl]benzonitrile
CID 55720739
N-(1-cyanocyclohexyl)-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide
CID 99167779
1-[(2-chloro-3-pyridinyl)sulfonyl]-N-(3-cyanophenyl)-N-propan-2-ylpiperidine-4-carboxamide
CID 60615480
N-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]-3-cyanobenzamide
CID 108736551
N-cyclopropyl-1-methyl-4-piperidin-1-ylsulfonyl-N-[(4-propan-2-ylphenyl)methyl]pyrrole-2-carboxamide
CID 55633668
N-(3-amino-2,2-dimethylpropyl)-N,1-dimethyl-4-piperidin-1-ylsulfonylpyrrole-2-carboxamide
CID 119653220
N-(3-acetamidophenyl)-1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carboxamide
CID 46409717

Frequently Asked Questions

What is the IUPAC name of N-(3-cyanophenyl)-1-methyl-4-piperidin-1-ylsulfonyl-N-propan-2-ylpyrrole-2-carboxamide?
The IUPAC name of N-(3-cyanophenyl)-1-methyl-4-piperidin-1-ylsulfonyl-N-propan-2-ylpyrrole-2-carboxamide (CID 60615586) is N-(3-cyanophenyl)-1-methyl-4-piperidin-1-ylsulfonyl-N-propan-2-ylpyrrole-2-carboxamide.
What is the SMILES notation for N-(3-cyanophenyl)-1-methyl-4-piperidin-1-ylsulfonyl-N-propan-2-ylpyrrole-2-carboxamide?
The canonical SMILES for N-(3-cyanophenyl)-1-methyl-4-piperidin-1-ylsulfonyl-N-propan-2-ylpyrrole-2-carboxamide is CC(C)N(C(=O)c1cc(S(=O)(=O)N2CCCCC2)cn1C)c1cccc(C#N)c1.
What is the InChIKey of N-(3-cyanophenyl)-1-methyl-4-piperidin-1-ylsulfonyl-N-propan-2-ylpyrrole-2-carboxamide?
The InChIKey is BCDJPUGMPVSQRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3S/c1-16(2)25(18-9-7-8-17(12-18)14-22)21(26)20-13-19(15-23(20)3)29(27,28)24-10-5-4-6-11-24/h7-9,12-13,15-16H,4-6,10-11H2,1-3H3.
What are the key properties of N-(3-cyanophenyl)-1-methyl-4-piperidin-1-ylsulfonyl-N-propan-2-ylpyrrole-2-carboxamide?
N-(3-cyanophenyl)-1-methyl-4-piperidin-1-ylsulfonyl-N-propan-2-ylpyrrole-2-carboxamide has a molecular weight of 414.53 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyanophenyl)-1-methyl-4-piperidin-1-ylsulfonyl-N-propan-2-ylpyrrole-2-carboxamide is sourced from PubChem (CID 60615586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).