4-(4-cyanophenyl)sulfonyl-N-(naphthalen-2-ylmethyl)-1-(thiophene-2-carbonyl)piperazine-2-carboxamide

C28H24N4O4S2 — CID 170345879

IUPAC4-(4-cyanophenyl)sulfonyl-N-(naphthalen-2-ylmethyl)-1-(thiophene-2-carbonyl)piperazine-2-carboxamide
SMILESN#Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cccs3)C(C(=O)NCc3ccc4ccccc4c3)C2)cc1
InChIInChI=1S/C28H24N4O4S2/c29-17-20-8-11-24(12-9-20)38(35,36)31-13-14-32(28(34)26-6-3-15-37-26)25(19-31)27(33)30-18-21-7-10-22-4-1-2-5-23(22)16-21/h1-12,15-16,25H,13-14,18-19H2,(H,30,33)
InChIKeyUNQSSJAWRSHCJH-UHFFFAOYSA-N
MW544.66 g/mol
LogP3.60
Rot. Bonds6

About 4-(4-cyanophenyl)sulfonyl-N-(naphthalen-2-ylmethyl)-1-(thiophene-2-carbonyl)piperazine-2-carboxamide

4-(4-cyanophenyl)sulfonyl-N-(naphthalen-2-ylmethyl)-1-(thiophene-2-carbonyl)piperazine-2-carboxamide (PubChem CID 170345879) has the molecular formula C28H24N4O4S2 and a molecular weight of 544.66 g/mol. Its IUPAC name is 4-(4-cyanophenyl)sulfonyl-N-(naphthalen-2-ylmethyl)-1-(thiophene-2-carbonyl)piperazine-2-carboxamide.

Molecular Properties

Compound Name4-(4-cyanophenyl)sulfonyl-N-(naphthalen-2-ylmethyl)-1-(thiophene-2-carbonyl)piperazine-2-carboxamide
PubChem CID170345879
Molecular FormulaC28H24N4O4S2
Molecular Weight544.66 g/mol
Exact Mass544.12
IUPAC Name4-(4-cyanophenyl)sulfonyl-N-(naphthalen-2-ylmethyl)-1-(thiophene-2-carbonyl)piperazine-2-carboxamide
SMILESN#Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cccs3)C(C(=O)NCc3ccc4ccccc4c3)C2)cc1
InChIInChI=1S/C28H24N4O4S2/c29-17-20-8-11-24(12-9-20)38(35,36)31-13-14-32(28(34)26-6-3-15-37-26)25(19-31)27(33)30-18-21-7-10-22-4-1-2-5-23(22)16-21/h1-12,15-16,25H,13-14,18-19H2,(H,30,33)
InChIKeyUNQSSJAWRSHCJH-UHFFFAOYSA-N
XLogP3.60
TPSA110.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.66
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-cyanophenyl)sulfonyl-N-[(6-methoxynaphthalen-2-yl)methyl]piperidine-4-carboxamide
CID 41287615
methyl (2R)-2-[[(2R)-4-(benzenesulfonyl)-1-(thiophene-2-carbonyl)piperazine-2-carbonyl]amino]-3-pyridin-3-ylpropanoate
CID 44717027
4-(benzenesulfonyl)-6-methyl-1-(2-methylpropanoyl)-N-(naphthalen-2-ylmethyl)piperazine-2-carboxamide
CID 170345885
4-(4-cyanophenyl)sulfonyl-1-(3,4,5-trihydroxybenzoyl)piperazine-2-carboxamide
CID 175752105
(2S)-N-[(4-fluoro-3-methylphenyl)methyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 37017595
(2R)-N-[(3-fluoro-4-methylphenyl)methyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 40953123
N-(naphthalen-2-ylmethyl)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 94042960
(4S)-N-benzyl-3-(thiophene-2-carbonyl)-1,3-thiazolidine-4-carboxamide
CID 809777
1-naphthalen-2-ylsulfonyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]piperidine-4-carboxamide
CID 43874904
(2S)-N-[[4-(4-fluorophenoxy)phenyl]methyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 24517851
(2S)-N-(5-cyano-2-methoxyphenyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 49182753
(2S)-N-benzyl-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 7421735

Frequently Asked Questions

What is the IUPAC name of 4-(4-cyanophenyl)sulfonyl-N-(naphthalen-2-ylmethyl)-1-(thiophene-2-carbonyl)piperazine-2-carboxamide?
The IUPAC name of 4-(4-cyanophenyl)sulfonyl-N-(naphthalen-2-ylmethyl)-1-(thiophene-2-carbonyl)piperazine-2-carboxamide (CID 170345879) is 4-(4-cyanophenyl)sulfonyl-N-(naphthalen-2-ylmethyl)-1-(thiophene-2-carbonyl)piperazine-2-carboxamide.
What is the SMILES notation for 4-(4-cyanophenyl)sulfonyl-N-(naphthalen-2-ylmethyl)-1-(thiophene-2-carbonyl)piperazine-2-carboxamide?
The canonical SMILES for 4-(4-cyanophenyl)sulfonyl-N-(naphthalen-2-ylmethyl)-1-(thiophene-2-carbonyl)piperazine-2-carboxamide is N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cccs3)C(C(=O)NCc3ccc4ccccc4c3)C2)cc1.
What is the InChIKey of 4-(4-cyanophenyl)sulfonyl-N-(naphthalen-2-ylmethyl)-1-(thiophene-2-carbonyl)piperazine-2-carboxamide?
The InChIKey is UNQSSJAWRSHCJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O4S2/c29-17-20-8-11-24(12-9-20)38(35,36)31-13-14-32(28(34)26-6-3-15-37-26)25(19-31)27(33)30-18-21-7-10-22-4-1-2-5-23(22)16-21/h1-12,15-16,25H,13-14,18-19H2,(H,30,33).
What are the key properties of 4-(4-cyanophenyl)sulfonyl-N-(naphthalen-2-ylmethyl)-1-(thiophene-2-carbonyl)piperazine-2-carboxamide?
4-(4-cyanophenyl)sulfonyl-N-(naphthalen-2-ylmethyl)-1-(thiophene-2-carbonyl)piperazine-2-carboxamide has a molecular weight of 544.66 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyanophenyl)sulfonyl-N-(naphthalen-2-ylmethyl)-1-(thiophene-2-carbonyl)piperazine-2-carboxamide is sourced from PubChem (CID 170345879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).