(S)-N-[(1S)-1-[5-chloro-2-[4-[(2R)-3-(4-chlorophenyl)-2-methylpropanoyl]piperazin-1-yl]phenyl]-3-methylbutyl]-2-methylpropane-2-sulfinamide

C29H41Cl2N3O2S — CID 24740422

IUPAC(S)-N-[(1S)-1-[5-chloro-2-[4-[(2R)-3-(4-chlorophenyl)-2-methylpropanoyl]piperazin-1-yl]phenyl]-3-methylbutyl]-2-methylpropane-2-sulfinamide
SMILESCC(C)C[C@H](N[S@@](=O)C(C)(C)C)c1cc(Cl)ccc1N1CCN(C(=O)[C@H](C)Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C29H41Cl2N3O2S/c1-20(2)17-26(32-37(36)29(4,5)6)25-19-24(31)11-12-27(25)33-13-15-34(16-14-33)28(35)21(3)18-22-7-9-23(30)10-8-22/h7-12,19-21,26,32H,13-18H2,1-6H3/t21-,26+,37+/m1/s1
InChIKeyNUAMYKIRJTZWNW-DLLWZCLSSA-N
MW566.64 g/mol
LogP6.66
Rot. Bonds9

About (S)-N-[(1S)-1-[5-chloro-2-[4-[(2R)-3-(4-chlorophenyl)-2-methylpropanoyl]piperazin-1-yl]phenyl]-3-methylbutyl]-2-methylpropane-2-sulfinamide

(S)-N-[(1S)-1-[5-chloro-2-[4-[(2R)-3-(4-chlorophenyl)-2-methylpropanoyl]piperazin-1-yl]phenyl]-3-methylbutyl]-2-methylpropane-2-sulfinamide (PubChem CID 24740422) has the molecular formula C29H41Cl2N3O2S and a molecular weight of 566.64 g/mol. Its IUPAC name is (S)-N-[(1S)-1-[5-chloro-2-[4-[(2R)-3-(4-chlorophenyl)-2-methylpropanoyl]piperazin-1-yl]phenyl]-3-methylbutyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(S)-N-[(1S)-1-[5-chloro-2-[4-[(2R)-3-(4-chlorophenyl)-2-methylpropanoyl]piperazin-1-yl]phenyl]-3-methylbutyl]-2-methylpropane-2-sulfinamide
PubChem CID24740422
Molecular FormulaC29H41Cl2N3O2S
Molecular Weight566.64 g/mol
Exact Mass565.23
IUPAC Name(S)-N-[(1S)-1-[5-chloro-2-[4-[(2R)-3-(4-chlorophenyl)-2-methylpropanoyl]piperazin-1-yl]phenyl]-3-methylbutyl]-2-methylpropane-2-sulfinamide
SMILESCC(C)C[C@H](N[S@@](=O)C(C)(C)C)c1cc(Cl)ccc1N1CCN(C(=O)[C@H](C)Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C29H41Cl2N3O2S/c1-20(2)17-26(32-37(36)29(4,5)6)25-19-24(31)11-12-27(25)33-13-15-34(16-14-33)28(35)21(3)18-22-7-9-23(30)10-8-22/h7-12,19-21,26,32H,13-18H2,1-6H3/t21-,26+,37+/m1/s1
InChIKeyNUAMYKIRJTZWNW-DLLWZCLSSA-N
XLogP6.66
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.64
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (S)-N-[(1S)-1-[5-chloro-2-[4-[(2R)-3-(4-chlorophenyl)-2-methylpropanoyl]piperazin-1-yl]phenyl]-3-methylbutyl]-2-methylpropane-2-sulfinamide with MolForge

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Related Compounds

N-[(1S)-1-[5-chloro-2-[4-[(2R)-3-(4-chlorophenyl)-2-methylpropanoyl]piperazin-1-yl]phenyl]-2-methylpropyl]-2-(methylamino)acetamide
CID 44577062
ethyl 2-(tert-butylsulfinylamino)-3-(4-chlorophenyl)propanoate
CID 72669587
(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-(1-hydroxy-3-methylbutyl)phenyl]piperazin-1-yl]-2-(propan-2-ylamino)propan-1-one
CID 44562362
(2R)-3-(4-chloro-2-methoxyphenyl)-2-methyl-1-[4-[2-[(1S)-2-methyl-1-(methylamino)propyl]-4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one;propane
CID 91521893
(3R)-1-[(2S)-3-(4-chlorophenyl)-2-methylpropanoyl]-N-methylpyrrolidine-3-sulfonamide
CID 97244120
4-chloro-N-[(2R)-4-methyl-1-[4-(2-methylphenyl)piperazin-1-yl]-1-oxopentan-2-yl]benzamide
CID 9152960
3-(4-chlorophenyl)-1-[4-[3-(diethylamino)propanoyl]piperazin-1-yl]-2-methylpropan-1-one
CID 110420494
N-[5-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-2,2-dimethylpropanamide
CID 17066065
4-[2-[1-(5-chloro-2-piperidin-1-ylphenyl)propylamino]-2-oxoethyl]benzoic acid
CID 13084550
1-(5-chloro-2-piperidin-1-ylphenyl)-3-methylbutan-1-amine
CID 58625280
2,5-dichloro-N-[(2R)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide
CID 94862792
3-(4-chlorophenyl)-2-methyl-1-[4-[1-[(2-methylpropylamino)methyl]cyclohexyl]piperazin-1-yl]propan-1-one
CID 142918343

Frequently Asked Questions

What is the IUPAC name of (S)-N-[(1S)-1-[5-chloro-2-[4-[(2R)-3-(4-chlorophenyl)-2-methylpropanoyl]piperazin-1-yl]phenyl]-3-methylbutyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of (S)-N-[(1S)-1-[5-chloro-2-[4-[(2R)-3-(4-chlorophenyl)-2-methylpropanoyl]piperazin-1-yl]phenyl]-3-methylbutyl]-2-methylpropane-2-sulfinamide (CID 24740422) is (S)-N-[(1S)-1-[5-chloro-2-[4-[(2R)-3-(4-chlorophenyl)-2-methylpropanoyl]piperazin-1-yl]phenyl]-3-methylbutyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (S)-N-[(1S)-1-[5-chloro-2-[4-[(2R)-3-(4-chlorophenyl)-2-methylpropanoyl]piperazin-1-yl]phenyl]-3-methylbutyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (S)-N-[(1S)-1-[5-chloro-2-[4-[(2R)-3-(4-chlorophenyl)-2-methylpropanoyl]piperazin-1-yl]phenyl]-3-methylbutyl]-2-methylpropane-2-sulfinamide is CC(C)C[C@H](N[S@@](=O)C(C)(C)C)c1cc(Cl)ccc1N1CCN(C(=O)[C@H](C)Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of (S)-N-[(1S)-1-[5-chloro-2-[4-[(2R)-3-(4-chlorophenyl)-2-methylpropanoyl]piperazin-1-yl]phenyl]-3-methylbutyl]-2-methylpropane-2-sulfinamide?
The InChIKey is NUAMYKIRJTZWNW-DLLWZCLSSA-N. The full InChI is InChI=1S/C29H41Cl2N3O2S/c1-20(2)17-26(32-37(36)29(4,5)6)25-19-24(31)11-12-27(25)33-13-15-34(16-14-33)28(35)21(3)18-22-7-9-23(30)10-8-22/h7-12,19-21,26,32H,13-18H2,1-6H3/t21-,26+,37+/m1/s1.
What are the key properties of (S)-N-[(1S)-1-[5-chloro-2-[4-[(2R)-3-(4-chlorophenyl)-2-methylpropanoyl]piperazin-1-yl]phenyl]-3-methylbutyl]-2-methylpropane-2-sulfinamide?
(S)-N-[(1S)-1-[5-chloro-2-[4-[(2R)-3-(4-chlorophenyl)-2-methylpropanoyl]piperazin-1-yl]phenyl]-3-methylbutyl]-2-methylpropane-2-sulfinamide has a molecular weight of 566.64 g/mol, XLogP of 6.66, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-N-[(1S)-1-[5-chloro-2-[4-[(2R)-3-(4-chlorophenyl)-2-methylpropanoyl]piperazin-1-yl]phenyl]-3-methylbutyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 24740422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).