N-[(S)-(4-chlorophenyl)-(3-cyanophenyl)methyl]-2-methylpropane-2-sulfinamide

C18H19ClN2OS — CID 67055361

IUPACN-[(S)-(4-chlorophenyl)-(3-cyanophenyl)methyl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)N[C@@H](c1ccc(Cl)cc1)c1cccc(C#N)c1
InChIInChI=1S/C18H19ClN2OS/c1-18(2,3)23(22)21-17(14-7-9-16(19)10-8-14)15-6-4-5-13(11-15)12-20/h4-11,17,21H,1-3H3/t17-,23?/m0/s1
InChIKeyKWQXKKLKJOHSPU-NVHKAFQKSA-N
MW346.88 g/mol
LogP4.35
Rot. Bonds4

About N-[(S)-(4-chlorophenyl)-(3-cyanophenyl)methyl]-2-methylpropane-2-sulfinamide

N-[(S)-(4-chlorophenyl)-(3-cyanophenyl)methyl]-2-methylpropane-2-sulfinamide (PubChem CID 67055361) has the molecular formula C18H19ClN2OS and a molecular weight of 346.88 g/mol. Its IUPAC name is N-[(S)-(4-chlorophenyl)-(3-cyanophenyl)methyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[(S)-(4-chlorophenyl)-(3-cyanophenyl)methyl]-2-methylpropane-2-sulfinamide
PubChem CID67055361
Molecular FormulaC18H19ClN2OS
Molecular Weight346.88 g/mol
Exact Mass346.09
IUPAC NameN-[(S)-(4-chlorophenyl)-(3-cyanophenyl)methyl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)N[C@@H](c1ccc(Cl)cc1)c1cccc(C#N)c1
InChIInChI=1S/C18H19ClN2OS/c1-18(2,3)23(22)21-17(14-7-9-16(19)10-8-14)15-6-4-5-13(11-15)12-20/h4-11,17,21H,1-3H3/t17-,23?/m0/s1
InChIKeyKWQXKKLKJOHSPU-NVHKAFQKSA-N
XLogP4.35
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.88
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(R)-N-[(S)-(3-amino-4-fluorophenyl)-phenylmethyl]-2-methylpropane-2-sulfinamide
CID 118355988
3-[(R)-(4-chlorophenyl)-hydroxymethyl]benzonitrile
CID 102158004
3-[(4-chlorophenyl)-[3-[1-(3,5-difluorophenyl)-2,2-dimethylpropylidene]azetidin-1-yl]methyl]benzonitrile
CID 11374665
(R)-N-[(1S,2R)-1-(4-chlorophenyl)-2-hydroxy-3-methylbutyl]-2-methylpropane-2-sulfinamide
CID 135061289
3-[(pentan-3-ylamino)-phenylmethyl]benzonitrile
CID 139791723
3-[(2S)-1-(4-chlorophenyl)-3-oxobutan-2-yl]benzonitrile
CID 93476656
N-[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-2-hydroxy-2-methylpropanamide
CID 67609138
N-[(R)-(4-chlorophenyl)-phenylmethyl]-2-(3-cyanophenoxy)acetamide
CID 8852910
3-(1-hydrazinylethyl)benzonitrile
CID 63990931
N-[(4-chlorophenyl)-[2-(trifluoromethyl)pyrimidin-4-yl]methyl]-2-methylpropane-2-sulfinamide
CID 166110904
3-[1-(4-chlorophenyl)-3-(methylamino)butan-2-yl]benzonitrile
CID 142807526
3-[(2S,3S)-1-(4-chlorophenyl)-3-[[2-cyano-1-(3,4-dichlorophenyl)-2-methylpropyl]amino]butan-2-yl]benzonitrile
CID 11455026

Frequently Asked Questions

What is the IUPAC name of N-[(S)-(4-chlorophenyl)-(3-cyanophenyl)methyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[(S)-(4-chlorophenyl)-(3-cyanophenyl)methyl]-2-methylpropane-2-sulfinamide (CID 67055361) is N-[(S)-(4-chlorophenyl)-(3-cyanophenyl)methyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[(S)-(4-chlorophenyl)-(3-cyanophenyl)methyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[(S)-(4-chlorophenyl)-(3-cyanophenyl)methyl]-2-methylpropane-2-sulfinamide is CC(C)(C)S(=O)N[C@@H](c1ccc(Cl)cc1)c1cccc(C#N)c1.
What is the InChIKey of N-[(S)-(4-chlorophenyl)-(3-cyanophenyl)methyl]-2-methylpropane-2-sulfinamide?
The InChIKey is KWQXKKLKJOHSPU-NVHKAFQKSA-N. The full InChI is InChI=1S/C18H19ClN2OS/c1-18(2,3)23(22)21-17(14-7-9-16(19)10-8-14)15-6-4-5-13(11-15)12-20/h4-11,17,21H,1-3H3/t17-,23?/m0/s1.
What are the key properties of N-[(S)-(4-chlorophenyl)-(3-cyanophenyl)methyl]-2-methylpropane-2-sulfinamide?
N-[(S)-(4-chlorophenyl)-(3-cyanophenyl)methyl]-2-methylpropane-2-sulfinamide has a molecular weight of 346.88 g/mol, XLogP of 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-(4-chlorophenyl)-(3-cyanophenyl)methyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 67055361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).