N-[(3-chlorophenyl)methyl]-N-[4-(4-phenylpiperazine-1-carbonyl)phenyl]benzenesulfonamide

C30H28ClN3O3S — CID 46180829

IUPACN-[(3-chlorophenyl)methyl]-N-[4-(4-phenylpiperazine-1-carbonyl)phenyl]benzenesulfonamide
SMILESO=C(c1ccc(N(Cc2cccc(Cl)c2)S(=O)(=O)c2ccccc2)cc1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C30H28ClN3O3S/c31-26-9-7-8-24(22-26)23-34(38(36,37)29-12-5-2-6-13-29)28-16-14-25(15-17-28)30(35)33-20-18-32(19-21-33)27-10-3-1-4-11-27/h1-17,22H,18-21,23H2
InChIKeyKSQHHGIFIVHQBN-UHFFFAOYSA-N
MW546.09 g/mol
LogP5.70
Rot. Bonds7

About N-[(3-chlorophenyl)methyl]-N-[4-(4-phenylpiperazine-1-carbonyl)phenyl]benzenesulfonamide

N-[(3-chlorophenyl)methyl]-N-[4-(4-phenylpiperazine-1-carbonyl)phenyl]benzenesulfonamide (PubChem CID 46180829) has the molecular formula C30H28ClN3O3S and a molecular weight of 546.09 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-N-[4-(4-phenylpiperazine-1-carbonyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-N-[4-(4-phenylpiperazine-1-carbonyl)phenyl]benzenesulfonamide
PubChem CID46180829
Molecular FormulaC30H28ClN3O3S
Molecular Weight546.09 g/mol
Exact Mass545.15
IUPAC NameN-[(3-chlorophenyl)methyl]-N-[4-(4-phenylpiperazine-1-carbonyl)phenyl]benzenesulfonamide
SMILESO=C(c1ccc(N(Cc2cccc(Cl)c2)S(=O)(=O)c2ccccc2)cc1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C30H28ClN3O3S/c31-26-9-7-8-24(22-26)23-34(38(36,37)29-12-5-2-6-13-29)28-16-14-25(15-17-28)30(35)33-20-18-32(19-21-33)27-10-3-1-4-11-27/h1-17,22H,18-21,23H2
InChIKeyKSQHHGIFIVHQBN-UHFFFAOYSA-N
XLogP5.70
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.09
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-phenyl-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]benzenesulfonamide
CID 1100955
N-benzyl-N-[4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide
CID 67130558
N-benzyl-N-[4-[4-(2-methoxyethyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide
CID 68578304
N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-N-(3,4-dimethylphenyl)benzenesulfonamide
CID 126131447
N-methyl-N-phenyl-4-(4-phenylpiperazine-1-carbonyl)benzenesulfonamide
CID 2715498
N-ethyl-N-phenyl-4-(4-pyridin-4-ylpiperazine-1-carbonyl)benzenesulfonamide
CID 31565674
N-(4-chlorophenyl)-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-4-methylbenzenesulfonamide
CID 126126073
(4-bromophenyl)-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 1069932
N-(4-fluorophenyl)-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 1134605
N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-N-(4-propan-2-ylphenyl)benzenesulfonamide
CID 1000480
N-benzyl-4-chloro-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]benzenesulfonamide
CID 112759604
[3-[4-(3-chlorophenyl)piperazine-1-carbonyl]phenyl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 1069884

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-N-[4-(4-phenylpiperazine-1-carbonyl)phenyl]benzenesulfonamide?
The IUPAC name of N-[(3-chlorophenyl)methyl]-N-[4-(4-phenylpiperazine-1-carbonyl)phenyl]benzenesulfonamide (CID 46180829) is N-[(3-chlorophenyl)methyl]-N-[4-(4-phenylpiperazine-1-carbonyl)phenyl]benzenesulfonamide.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-N-[4-(4-phenylpiperazine-1-carbonyl)phenyl]benzenesulfonamide?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-N-[4-(4-phenylpiperazine-1-carbonyl)phenyl]benzenesulfonamide is O=C(c1ccc(N(Cc2cccc(Cl)c2)S(=O)(=O)c2ccccc2)cc1)N1CCN(c2ccccc2)CC1.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-N-[4-(4-phenylpiperazine-1-carbonyl)phenyl]benzenesulfonamide?
The InChIKey is KSQHHGIFIVHQBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClN3O3S/c31-26-9-7-8-24(22-26)23-34(38(36,37)29-12-5-2-6-13-29)28-16-14-25(15-17-28)30(35)33-20-18-32(19-21-33)27-10-3-1-4-11-27/h1-17,22H,18-21,23H2.
What are the key properties of N-[(3-chlorophenyl)methyl]-N-[4-(4-phenylpiperazine-1-carbonyl)phenyl]benzenesulfonamide?
N-[(3-chlorophenyl)methyl]-N-[4-(4-phenylpiperazine-1-carbonyl)phenyl]benzenesulfonamide has a molecular weight of 546.09 g/mol, XLogP of 5.70, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-N-[4-(4-phenylpiperazine-1-carbonyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 46180829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).