N-[4-[4-(4-tert-butylbenzoyl)piperazin-1-yl]phenyl]-4-chlorobenzenesulfonamide

C27H30ClN3O3S — CID 1056916

IUPACN-[4-[4-(4-tert-butylbenzoyl)piperazin-1-yl]phenyl]-4-chlorobenzenesulfonamide
SMILESCC(C)(C)c1ccc(C(=O)N2CCN(c3ccc(NS(=O)(=O)c4ccc(Cl)cc4)cc3)CC2)cc1
InChIInChI=1S/C27H30ClN3O3S/c1-27(2,3)21-6-4-20(5-7-21)26(32)31-18-16-30(17-19-31)24-12-10-23(11-13-24)29-35(33,34)25-14-8-22(28)9-15-25/h4-15,29H,16-19H2,1-3H3
InChIKeyBVSDKHFYICMXAH-UHFFFAOYSA-N
MW512.08 g/mol
LogP5.40
Rot. Bonds5

About N-[4-[4-(4-tert-butylbenzoyl)piperazin-1-yl]phenyl]-4-chlorobenzenesulfonamide

N-[4-[4-(4-tert-butylbenzoyl)piperazin-1-yl]phenyl]-4-chlorobenzenesulfonamide (PubChem CID 1056916) has the molecular formula C27H30ClN3O3S and a molecular weight of 512.08 g/mol. Its IUPAC name is N-[4-[4-(4-tert-butylbenzoyl)piperazin-1-yl]phenyl]-4-chlorobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[4-(4-tert-butylbenzoyl)piperazin-1-yl]phenyl]-4-chlorobenzenesulfonamide
PubChem CID1056916
Molecular FormulaC27H30ClN3O3S
Molecular Weight512.08 g/mol
Exact Mass511.17
IUPAC NameN-[4-[4-(4-tert-butylbenzoyl)piperazin-1-yl]phenyl]-4-chlorobenzenesulfonamide
SMILESCC(C)(C)c1ccc(C(=O)N2CCN(c3ccc(NS(=O)(=O)c4ccc(Cl)cc4)cc3)CC2)cc1
InChIInChI=1S/C27H30ClN3O3S/c1-27(2,3)21-6-4-20(5-7-21)26(32)31-18-16-30(17-19-31)24-12-10-23(11-13-24)29-35(33,34)25-14-8-22(28)9-15-25/h4-15,29H,16-19H2,1-3H3
InChIKeyBVSDKHFYICMXAH-UHFFFAOYSA-N
XLogP5.40
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.08
LogP ≤ 55.40
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

4-(pyrrolidine-1-carbonyl)-N-(4-pyrrolidin-1-ylphenyl)benzenesulfonamide
CID 109059218
N-(4-chlorophenyl)-4-[4-(2-fluorophenyl)piperazine-1-carbonyl]benzenesulfonamide
CID 26590719
3,4-difluoro-N-[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide
CID 3000004
N-[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]acetamide
CID 2994878
N-[4-[4-(4-tert-butylbenzoyl)piperazine-1-carbonyl]phenyl]methanesulfonamide
CID 108535301
4-[[4-(4-methylpiperazine-1-carbonyl)phenyl]sulfamoyl]benzoic acid
CID 108782929
4-[4-(4-chlorophenyl)piperazin-1-yl]-N-phenylbenzenesulfonamide
CID 173255445
N-(4-fluorophenyl)-4-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]benzenesulfonamide
CID 55956951
4-tert-butyl-N-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]benzenesulfonamide
CID 1058123
N-[4-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]-4-chlorobenzenesulfonamide
CID 44898462
4-chloro-N-[4-(4-formylpiperazin-1-yl)phenyl]benzenesulfonamide
CID 112981742
4-methyl-N-[4-(pyrrolidine-1-carbonyl)phenyl]benzenesulfonamide
CID 967693

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(4-tert-butylbenzoyl)piperazin-1-yl]phenyl]-4-chlorobenzenesulfonamide?
The IUPAC name of N-[4-[4-(4-tert-butylbenzoyl)piperazin-1-yl]phenyl]-4-chlorobenzenesulfonamide (CID 1056916) is N-[4-[4-(4-tert-butylbenzoyl)piperazin-1-yl]phenyl]-4-chlorobenzenesulfonamide.
What is the SMILES notation for N-[4-[4-(4-tert-butylbenzoyl)piperazin-1-yl]phenyl]-4-chlorobenzenesulfonamide?
The canonical SMILES for N-[4-[4-(4-tert-butylbenzoyl)piperazin-1-yl]phenyl]-4-chlorobenzenesulfonamide is CC(C)(C)c1ccc(C(=O)N2CCN(c3ccc(NS(=O)(=O)c4ccc(Cl)cc4)cc3)CC2)cc1.
What is the InChIKey of N-[4-[4-(4-tert-butylbenzoyl)piperazin-1-yl]phenyl]-4-chlorobenzenesulfonamide?
The InChIKey is BVSDKHFYICMXAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN3O3S/c1-27(2,3)21-6-4-20(5-7-21)26(32)31-18-16-30(17-19-31)24-12-10-23(11-13-24)29-35(33,34)25-14-8-22(28)9-15-25/h4-15,29H,16-19H2,1-3H3.
What are the key properties of N-[4-[4-(4-tert-butylbenzoyl)piperazin-1-yl]phenyl]-4-chlorobenzenesulfonamide?
N-[4-[4-(4-tert-butylbenzoyl)piperazin-1-yl]phenyl]-4-chlorobenzenesulfonamide has a molecular weight of 512.08 g/mol, XLogP of 5.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(4-tert-butylbenzoyl)piperazin-1-yl]phenyl]-4-chlorobenzenesulfonamide is sourced from PubChem (CID 1056916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).