4-(benzenesulfonyl)-1-N-(4-methylphenyl)-3-N-(1,2,3,4-tetrahydronaphthalen-1-yl)piperazine-1,3-dicarboxamide

C29H32N4O4S — CID 134085085

IUPAC4-(benzenesulfonyl)-1-N-(4-methylphenyl)-3-N-(1,2,3,4-tetrahydronaphthalen-1-yl)piperazine-1,3-dicarboxamide
SMILESCc1ccc(NC(=O)N2CCN(S(=O)(=O)c3ccccc3)C(C(=O)NC3CCCc4ccccc43)C2)cc1
InChIInChI=1S/C29H32N4O4S/c1-21-14-16-23(17-15-21)30-29(35)32-18-19-33(38(36,37)24-10-3-2-4-11-24)27(20-32)28(34)31-26-13-7-9-22-8-5-6-12-25(22)26/h2-6,8,10-12,14-17,26-27H,7,9,13,18-20H2,1H3,(H,30,35)(H,31,34)
InChIKeyPNINZNYJBVQGMZ-UHFFFAOYSA-N
MW532.67 g/mol
LogP4.10
Rot. Bonds5

About 4-(benzenesulfonyl)-1-N-(4-methylphenyl)-3-N-(1,2,3,4-tetrahydronaphthalen-1-yl)piperazine-1,3-dicarboxamide

4-(benzenesulfonyl)-1-N-(4-methylphenyl)-3-N-(1,2,3,4-tetrahydronaphthalen-1-yl)piperazine-1,3-dicarboxamide (PubChem CID 134085085) has the molecular formula C29H32N4O4S and a molecular weight of 532.67 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-1-N-(4-methylphenyl)-3-N-(1,2,3,4-tetrahydronaphthalen-1-yl)piperazine-1,3-dicarboxamide.

Molecular Properties

Compound Name4-(benzenesulfonyl)-1-N-(4-methylphenyl)-3-N-(1,2,3,4-tetrahydronaphthalen-1-yl)piperazine-1,3-dicarboxamide
PubChem CID134085085
Molecular FormulaC29H32N4O4S
Molecular Weight532.67 g/mol
Exact Mass532.21
IUPAC Name4-(benzenesulfonyl)-1-N-(4-methylphenyl)-3-N-(1,2,3,4-tetrahydronaphthalen-1-yl)piperazine-1,3-dicarboxamide
SMILESCc1ccc(NC(=O)N2CCN(S(=O)(=O)c3ccccc3)C(C(=O)NC3CCCc4ccccc43)C2)cc1
InChIInChI=1S/C29H32N4O4S/c1-21-14-16-23(17-15-21)30-29(35)32-18-19-33(38(36,37)24-10-3-2-4-11-24)27(20-32)28(34)31-26-13-7-9-22-8-5-6-12-25(22)26/h2-6,8,10-12,14-17,26-27H,7,9,13,18-20H2,1H3,(H,30,35)(H,31,34)
InChIKeyPNINZNYJBVQGMZ-UHFFFAOYSA-N
XLogP4.10
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.67
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-(2,3-dihydro-1H-inden-1-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 55929659
(2R)-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 124726712
(3S)-1-N-phenyl-3-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]piperidine-1,3-dicarboxamide
CID 9081500
(3S)-1-(benzenesulfonyl)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]piperidine-3-carboxamide
CID 35763626
4-(4-fluorophenyl)sulfonyl-3-N-methyl-1-N-(4-methylphenyl)piperazine-1,3-dicarboxamide
CID 134084972
N'-(4-pyrrolidin-1-ylsulfonylphenyl)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxamide
CID 25414621
4-(4-chlorophenyl)sulfonyl-N-(4-methylphenyl)-3-(4-phenylpiperazine-1-carbonyl)piperazine-1-carboxamide
CID 134085061
(2R)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
CID 41139395
1-(4-methylbenzoyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)piperidine-4-carboxamide
CID 131896030
2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 2523881
(3R)-1-N-(4-acetylphenyl)-4-(4-fluorophenyl)sulfonyl-3-N-[(3S)-2-oxopiperidin-3-yl]piperazine-1,3-dicarboxamide
CID 7674055
1-propylsulfonyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide
CID 51240613

Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-1-N-(4-methylphenyl)-3-N-(1,2,3,4-tetrahydronaphthalen-1-yl)piperazine-1,3-dicarboxamide?
The IUPAC name of 4-(benzenesulfonyl)-1-N-(4-methylphenyl)-3-N-(1,2,3,4-tetrahydronaphthalen-1-yl)piperazine-1,3-dicarboxamide (CID 134085085) is 4-(benzenesulfonyl)-1-N-(4-methylphenyl)-3-N-(1,2,3,4-tetrahydronaphthalen-1-yl)piperazine-1,3-dicarboxamide.
What is the SMILES notation for 4-(benzenesulfonyl)-1-N-(4-methylphenyl)-3-N-(1,2,3,4-tetrahydronaphthalen-1-yl)piperazine-1,3-dicarboxamide?
The canonical SMILES for 4-(benzenesulfonyl)-1-N-(4-methylphenyl)-3-N-(1,2,3,4-tetrahydronaphthalen-1-yl)piperazine-1,3-dicarboxamide is Cc1ccc(NC(=O)N2CCN(S(=O)(=O)c3ccccc3)C(C(=O)NC3CCCc4ccccc43)C2)cc1.
What is the InChIKey of 4-(benzenesulfonyl)-1-N-(4-methylphenyl)-3-N-(1,2,3,4-tetrahydronaphthalen-1-yl)piperazine-1,3-dicarboxamide?
The InChIKey is PNINZNYJBVQGMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O4S/c1-21-14-16-23(17-15-21)30-29(35)32-18-19-33(38(36,37)24-10-3-2-4-11-24)27(20-32)28(34)31-26-13-7-9-22-8-5-6-12-25(22)26/h2-6,8,10-12,14-17,26-27H,7,9,13,18-20H2,1H3,(H,30,35)(H,31,34).
What are the key properties of 4-(benzenesulfonyl)-1-N-(4-methylphenyl)-3-N-(1,2,3,4-tetrahydronaphthalen-1-yl)piperazine-1,3-dicarboxamide?
4-(benzenesulfonyl)-1-N-(4-methylphenyl)-3-N-(1,2,3,4-tetrahydronaphthalen-1-yl)piperazine-1,3-dicarboxamide has a molecular weight of 532.67 g/mol, XLogP of 4.10, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)-1-N-(4-methylphenyl)-3-N-(1,2,3,4-tetrahydronaphthalen-1-yl)piperazine-1,3-dicarboxamide is sourced from PubChem (CID 134085085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).