4-tert-butyl-N-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]benzenesulfonamide

C29H35N3O3S — CID 1058123

IUPAC4-tert-butyl-N-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]benzenesulfonamide
SMILESCc1cccc(CC(=O)N2CCN(c3ccc(NS(=O)(=O)c4ccc(C(C)(C)C)cc4)cc3)CC2)c1
InChIInChI=1S/C29H35N3O3S/c1-22-6-5-7-23(20-22)21-28(33)32-18-16-31(17-19-32)26-12-10-25(11-13-26)30-36(34,35)27-14-8-24(9-15-27)29(2,3)4/h5-15,20,30H,16-19,21H2,1-4H3
InChIKeyKCXDZYBCPTUTJP-UHFFFAOYSA-N
MW505.68 g/mol
LogP4.98
Rot. Bonds6

About 4-tert-butyl-N-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]benzenesulfonamide

4-tert-butyl-N-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]benzenesulfonamide (PubChem CID 1058123) has the molecular formula C29H35N3O3S and a molecular weight of 505.68 g/mol. Its IUPAC name is 4-tert-butyl-N-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]benzenesulfonamide
PubChem CID1058123
Molecular FormulaC29H35N3O3S
Molecular Weight505.68 g/mol
Exact Mass505.24
IUPAC Name4-tert-butyl-N-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]benzenesulfonamide
SMILESCc1cccc(CC(=O)N2CCN(c3ccc(NS(=O)(=O)c4ccc(C(C)(C)C)cc4)cc3)CC2)c1
InChIInChI=1S/C29H35N3O3S/c1-22-6-5-7-23(20-22)21-28(33)32-18-16-31(17-19-32)26-12-10-25(11-13-26)30-36(34,35)27-14-8-24(9-15-27)29(2,3)4/h5-15,20,30H,16-19,21H2,1-4H3
InChIKeyKCXDZYBCPTUTJP-UHFFFAOYSA-N
XLogP4.98
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.68
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-N-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]acetamide
CID 1057943
2-(3-methylphenyl)-1-[4-[4-(4-methylpiperidin-1-yl)phenyl]piperazin-1-yl]ethanone
CID 113079066
(3R)-3,5,5-trimethyl-N-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]hexanamide
CID 1057915
N-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]-4-nitrobenzamide
CID 1057903
2-(4-fluorophenyl)-N-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]acetamide
CID 1057942
4-methyl-N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]benzenesulfonamide
CID 169371487
N-(4-tert-butylphenyl)-1-[2-(3-methylphenyl)acetyl]piperidine-4-carboxamide
CID 113006994
N-[4-[4-(4-tert-butylbenzoyl)piperazin-1-yl]phenyl]-4-chlorobenzenesulfonamide
CID 1056916
2,2-dimethyl-1-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]propan-1-one
CID 110817960
1-(3-fluorophenyl)-3-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]urea
CID 1058047
3-fluoro-N-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]benzamide
CID 1057923
N-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]nonanamide
CID 3935359

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]benzenesulfonamide (CID 1058123) is 4-tert-butyl-N-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]benzenesulfonamide is Cc1cccc(CC(=O)N2CCN(c3ccc(NS(=O)(=O)c4ccc(C(C)(C)C)cc4)cc3)CC2)c1.
What is the InChIKey of 4-tert-butyl-N-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]benzenesulfonamide?
The InChIKey is KCXDZYBCPTUTJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O3S/c1-22-6-5-7-23(20-22)21-28(33)32-18-16-31(17-19-32)26-12-10-25(11-13-26)30-36(34,35)27-14-8-24(9-15-27)29(2,3)4/h5-15,20,30H,16-19,21H2,1-4H3.
What are the key properties of 4-tert-butyl-N-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]benzenesulfonamide?
4-tert-butyl-N-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]benzenesulfonamide has a molecular weight of 505.68 g/mol, XLogP of 4.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 1058123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).