4-chloro-N,N-dimethyl-4-(4-methylphenyl)sulfinyl-3-phenylbutanamide

C19H22ClNO2S — CID 101366875

IUPAC4-chloro-N,N-dimethyl-4-(4-methylphenyl)sulfinyl-3-phenylbutanamide
SMILESCc1ccc(S(=O)C(Cl)C(CC(=O)N(C)C)c2ccccc2)cc1
InChIInChI=1S/C19H22ClNO2S/c1-14-9-11-16(12-10-14)24(23)19(20)17(13-18(22)21(2)3)15-7-5-4-6-8-15/h4-12,17,19H,13H2,1-3H3
InChIKeyJPAYVXBCUGHEKH-UHFFFAOYSA-N
MW363.91 g/mol
LogP3.93
Rot. Bonds6

About 4-chloro-N,N-dimethyl-4-(4-methylphenyl)sulfinyl-3-phenylbutanamide

4-chloro-N,N-dimethyl-4-(4-methylphenyl)sulfinyl-3-phenylbutanamide (PubChem CID 101366875) has the molecular formula C19H22ClNO2S and a molecular weight of 363.91 g/mol. Its IUPAC name is 4-chloro-N,N-dimethyl-4-(4-methylphenyl)sulfinyl-3-phenylbutanamide.

Molecular Properties

Compound Name4-chloro-N,N-dimethyl-4-(4-methylphenyl)sulfinyl-3-phenylbutanamide
PubChem CID101366875
Molecular FormulaC19H22ClNO2S
Molecular Weight363.91 g/mol
Exact Mass363.11
IUPAC Name4-chloro-N,N-dimethyl-4-(4-methylphenyl)sulfinyl-3-phenylbutanamide
SMILESCc1ccc(S(=O)C(Cl)C(CC(=O)N(C)C)c2ccccc2)cc1
InChIInChI=1S/C19H22ClNO2S/c1-14-9-11-16(12-10-14)24(23)19(20)17(13-18(22)21(2)3)15-7-5-4-6-8-15/h4-12,17,19H,13H2,1-3H3
InChIKeyJPAYVXBCUGHEKH-UHFFFAOYSA-N
XLogP3.93
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.91
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(1R,2S)-2-chloro-2-[(R)-(4-methylphenyl)sulfinyl]-1-phenylethanol
CID 10613755
(3S)-N,N-dimethyl-3-[(4-methylphenyl)carbamoylamino]-3-phenylpropanamide
CID 94782001
1-(1-chloro-2-phenylethyl)sulfinyl-4-methylbenzene
CID 10923906
3-amino-N,N-dimethyl-3-phenylpropanamide
CID 24691874
N,N-dimethyl-2-[(R)-(4-methylphenyl)sulfinyl]acetamide
CID 10867970
[(R)-(4-methylphenyl)sulfinyl-phenylmethyl]-diphenylphosphane
CID 101484176
1-[(1S)-1-chloroethyl]sulfinyl-4-methylbenzene
CID 102275551
(1R)-2-[(R)-(4-methylphenyl)sulfinyl]-1-phenylethanol
CID 13026508
(1S)-2-[(R)-(4-methylphenyl)sulfinyl]-1-phenylethanol
CID 13026509
3-hydroxy-N,N,5-trimethyl-2-(4-methylphenyl)sulfinylhexanamide
CID 13437007
N-[(1R)-3-(dimethylamino)-3-oxo-1-phenylpropyl]benzamide
CID 40591318
ethyl 3-methyl-2-[(S)-[(4-methylphenyl)sulfinylamino]-phenylmethyl]but-2-enoate
CID 100961679

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N,N-dimethyl-4-(4-methylphenyl)sulfinyl-3-phenylbutanamide?
The IUPAC name of 4-chloro-N,N-dimethyl-4-(4-methylphenyl)sulfinyl-3-phenylbutanamide (CID 101366875) is 4-chloro-N,N-dimethyl-4-(4-methylphenyl)sulfinyl-3-phenylbutanamide.
What is the SMILES notation for 4-chloro-N,N-dimethyl-4-(4-methylphenyl)sulfinyl-3-phenylbutanamide?
The canonical SMILES for 4-chloro-N,N-dimethyl-4-(4-methylphenyl)sulfinyl-3-phenylbutanamide is Cc1ccc(S(=O)C(Cl)C(CC(=O)N(C)C)c2ccccc2)cc1.
What is the InChIKey of 4-chloro-N,N-dimethyl-4-(4-methylphenyl)sulfinyl-3-phenylbutanamide?
The InChIKey is JPAYVXBCUGHEKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClNO2S/c1-14-9-11-16(12-10-14)24(23)19(20)17(13-18(22)21(2)3)15-7-5-4-6-8-15/h4-12,17,19H,13H2,1-3H3.
What are the key properties of 4-chloro-N,N-dimethyl-4-(4-methylphenyl)sulfinyl-3-phenylbutanamide?
4-chloro-N,N-dimethyl-4-(4-methylphenyl)sulfinyl-3-phenylbutanamide has a molecular weight of 363.91 g/mol, XLogP of 3.93, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N,N-dimethyl-4-(4-methylphenyl)sulfinyl-3-phenylbutanamide is sourced from PubChem (CID 101366875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).