N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-2,5-dichloro-N-ethylbenzenesulfonamide

C27H29Cl2N3O3S — CID 45372191

IUPACN-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-2,5-dichloro-N-ethylbenzenesulfonamide
SMILESCCN(CC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)S(=O)(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C27H29Cl2N3O3S/c1-2-32(36(34,35)25-19-23(28)13-14-24(25)29)20-26(33)30-15-17-31(18-16-30)27(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-14,19,27H,2,15-18,20H2,1H3
InChIKeyFBWXHXAHFWOXEZ-UHFFFAOYSA-N
MW546.52 g/mol
LogP4.94
Rot. Bonds8

About N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-2,5-dichloro-N-ethylbenzenesulfonamide

N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-2,5-dichloro-N-ethylbenzenesulfonamide (PubChem CID 45372191) has the molecular formula C27H29Cl2N3O3S and a molecular weight of 546.52 g/mol. Its IUPAC name is N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-2,5-dichloro-N-ethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-2,5-dichloro-N-ethylbenzenesulfonamide
PubChem CID45372191
Molecular FormulaC27H29Cl2N3O3S
Molecular Weight546.52 g/mol
Exact Mass545.13
IUPAC NameN-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-2,5-dichloro-N-ethylbenzenesulfonamide
SMILESCCN(CC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)S(=O)(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C27H29Cl2N3O3S/c1-2-32(36(34,35)25-19-23(28)13-14-24(25)29)20-26(33)30-15-17-31(18-16-30)27(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-14,19,27H,2,15-18,20H2,1H3
InChIKeyFBWXHXAHFWOXEZ-UHFFFAOYSA-N
XLogP4.94
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.52
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-2,5-dichloro-N-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]benzenesulfonamide
CID 126396011
N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-N-benzyl-4-chlorobenzenesulfonamide
CID 1002153
N-benzyl-N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2,5-dichlorobenzenesulfonamide
CID 124538000
N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-N-ethyl-4-methoxy-3-methylbenzenesulfonamide
CID 92645513
ethyl 4-[2-[(2,5-dichlorophenyl)sulfonyl-(2-phenylethyl)amino]acetyl]piperazine-1-carboxylate
CID 126018420
N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-N-(3-chloro-4-fluorophenyl)methanesulfonamide
CID 126414076
N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-N-(3,4-dichlorophenyl)benzenesulfonamide
CID 51345016
N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-4-chloro-N-[(2-fluorophenyl)methyl]benzenesulfonamide
CID 126067314
1-(4-benzhydrylpiperazin-1-yl)-2-(4-chloro-2-methylphenoxy)ethanone
CID 4186443
1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-(N-phenylanilino)ethanone
CID 11634655
N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-N-methylbenzenesulfonamide
CID 2941900
N-[(1R)-1-(3-bromophenyl)ethyl]-2-[(2,5-dichlorophenyl)sulfonyl-ethylamino]acetamide
CID 28547799

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-2,5-dichloro-N-ethylbenzenesulfonamide?
The IUPAC name of N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-2,5-dichloro-N-ethylbenzenesulfonamide (CID 45372191) is N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-2,5-dichloro-N-ethylbenzenesulfonamide.
What is the SMILES notation for N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-2,5-dichloro-N-ethylbenzenesulfonamide?
The canonical SMILES for N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-2,5-dichloro-N-ethylbenzenesulfonamide is CCN(CC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)S(=O)(=O)c1cc(Cl)ccc1Cl.
What is the InChIKey of N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-2,5-dichloro-N-ethylbenzenesulfonamide?
The InChIKey is FBWXHXAHFWOXEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29Cl2N3O3S/c1-2-32(36(34,35)25-19-23(28)13-14-24(25)29)20-26(33)30-15-17-31(18-16-30)27(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-14,19,27H,2,15-18,20H2,1H3.
What are the key properties of N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-2,5-dichloro-N-ethylbenzenesulfonamide?
N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-2,5-dichloro-N-ethylbenzenesulfonamide has a molecular weight of 546.52 g/mol, XLogP of 4.94, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-2,5-dichloro-N-ethylbenzenesulfonamide is sourced from PubChem (CID 45372191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).