N-[bis(4-chlorophenyl)methyl]-4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N-methyl-4-oxobutanamide

C28H28Cl3N3O4S — CID 166348073

IUPACN-[bis(4-chlorophenyl)methyl]-4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N-methyl-4-oxobutanamide
SMILESCN(C(=O)CCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)C(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C28H28Cl3N3O4S/c1-32(28(20-2-6-22(29)7-3-20)21-4-8-23(30)9-5-21)26(35)14-15-27(36)33-16-18-34(19-17-33)39(37,38)25-12-10-24(31)11-13-25/h2-13,28H,14-19H2,1H3
InChIKeyYZYFRSGJPRLJIP-UHFFFAOYSA-N
MW608.98 g/mol
LogP5.51
Rot. Bonds8

About N-[bis(4-chlorophenyl)methyl]-4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N-methyl-4-oxobutanamide

N-[bis(4-chlorophenyl)methyl]-4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N-methyl-4-oxobutanamide (PubChem CID 166348073) has the molecular formula C28H28Cl3N3O4S and a molecular weight of 608.98 g/mol. Its IUPAC name is N-[bis(4-chlorophenyl)methyl]-4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N-methyl-4-oxobutanamide.

Molecular Properties

Compound NameN-[bis(4-chlorophenyl)methyl]-4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N-methyl-4-oxobutanamide
PubChem CID166348073
Molecular FormulaC28H28Cl3N3O4S
Molecular Weight608.98 g/mol
Exact Mass607.09
IUPAC NameN-[bis(4-chlorophenyl)methyl]-4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N-methyl-4-oxobutanamide
SMILESCN(C(=O)CCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)C(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C28H28Cl3N3O4S/c1-32(28(20-2-6-22(29)7-3-20)21-4-8-23(30)9-5-21)26(35)14-15-27(36)33-16-18-34(19-17-33)39(37,38)25-12-10-24(31)11-13-25/h2-13,28H,14-19H2,1H3
InChIKeyYZYFRSGJPRLJIP-UHFFFAOYSA-N
XLogP5.51
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.98
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-chlorophenoxy)-1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 55704533
4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-4-oxobutanamide
CID 4850947
2-amino-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 119265370
4-(4-chlorophenyl)-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 55771420
(3S)-5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-methyl-5-oxopentanoic acid
CID 27521360
1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-(2-methylphenoxy)propan-1-one
CID 9496035
1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-methylpropan-1-one
CID 26202318
1-[4-(4-propan-2-ylphenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one
CID 110796726
1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-[methyl(1-thiophen-2-ylethyl)amino]ethanone
CID 55470701
2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 112799963
1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-(4-methoxyphenoxy)ethanone
CID 1072057
N-(4-chlorophenyl)-4-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide
CID 51048648

Frequently Asked Questions

What is the IUPAC name of N-[bis(4-chlorophenyl)methyl]-4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N-methyl-4-oxobutanamide?
The IUPAC name of N-[bis(4-chlorophenyl)methyl]-4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N-methyl-4-oxobutanamide (CID 166348073) is N-[bis(4-chlorophenyl)methyl]-4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N-methyl-4-oxobutanamide.
What is the SMILES notation for N-[bis(4-chlorophenyl)methyl]-4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N-methyl-4-oxobutanamide?
The canonical SMILES for N-[bis(4-chlorophenyl)methyl]-4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N-methyl-4-oxobutanamide is CN(C(=O)CCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)C(c1ccc(Cl)cc1)c1ccc(Cl)cc1.
What is the InChIKey of N-[bis(4-chlorophenyl)methyl]-4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N-methyl-4-oxobutanamide?
The InChIKey is YZYFRSGJPRLJIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28Cl3N3O4S/c1-32(28(20-2-6-22(29)7-3-20)21-4-8-23(30)9-5-21)26(35)14-15-27(36)33-16-18-34(19-17-33)39(37,38)25-12-10-24(31)11-13-25/h2-13,28H,14-19H2,1H3.
What are the key properties of N-[bis(4-chlorophenyl)methyl]-4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N-methyl-4-oxobutanamide?
N-[bis(4-chlorophenyl)methyl]-4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N-methyl-4-oxobutanamide has a molecular weight of 608.98 g/mol, XLogP of 5.51, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[bis(4-chlorophenyl)methyl]-4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N-methyl-4-oxobutanamide is sourced from PubChem (CID 166348073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).