3-chloro-2,2-dimethyl-N-[2-[(4-methyl-3-nitrophenyl)methylsulfanyl]phenyl]propanamide

C19H21ClN2O3S — CID 10194176

IUPAC3-chloro-2,2-dimethyl-N-[2-[(4-methyl-3-nitrophenyl)methylsulfanyl]phenyl]propanamide
SMILESCc1ccc(CSc2ccccc2NC(=O)C(C)(C)CCl)cc1[N+](=O)[O-]
InChIInChI=1S/C19H21ClN2O3S/c1-13-8-9-14(10-16(13)22(24)25)11-26-17-7-5-4-6-15(17)21-18(23)19(2,3)12-20/h4-10H,11-12H2,1-3H3,(H,21,23)
InChIKeyZCLRWOUODOXLBR-UHFFFAOYSA-N
MW392.91 g/mol
LogP5.40
Rot. Bonds7

About 3-chloro-2,2-dimethyl-N-[2-[(4-methyl-3-nitrophenyl)methylsulfanyl]phenyl]propanamide

3-chloro-2,2-dimethyl-N-[2-[(4-methyl-3-nitrophenyl)methylsulfanyl]phenyl]propanamide (PubChem CID 10194176) has the molecular formula C19H21ClN2O3S and a molecular weight of 392.91 g/mol. Its IUPAC name is 3-chloro-2,2-dimethyl-N-[2-[(4-methyl-3-nitrophenyl)methylsulfanyl]phenyl]propanamide.

Molecular Properties

Compound Name3-chloro-2,2-dimethyl-N-[2-[(4-methyl-3-nitrophenyl)methylsulfanyl]phenyl]propanamide
PubChem CID10194176
Molecular FormulaC19H21ClN2O3S
Molecular Weight392.91 g/mol
Exact Mass392.10
IUPAC Name3-chloro-2,2-dimethyl-N-[2-[(4-methyl-3-nitrophenyl)methylsulfanyl]phenyl]propanamide
SMILESCc1ccc(CSc2ccccc2NC(=O)C(C)(C)CCl)cc1[N+](=O)[O-]
InChIInChI=1S/C19H21ClN2O3S/c1-13-8-9-14(10-16(13)22(24)25)11-26-17-7-5-4-6-15(17)21-18(23)19(2,3)12-20/h4-10H,11-12H2,1-3H3,(H,21,23)
InChIKeyZCLRWOUODOXLBR-UHFFFAOYSA-N
XLogP5.40
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.91
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-chloro-2,2-dimethyl-N-(2-nitrophenyl)propanamide
CID 63679610
3-chloro-2,2-dimethyl-N-[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]phenyl]propanamide
CID 10150798
3-chloro-N-(4-fluoro-2-nitrophenyl)-2,2-dimethylpropanamide
CID 63679959
3-chloro-2,2-dimethyl-N-(2-methyl-4-nitrophenyl)propanamide
CID 55246953
3-chloro-2,2-dimethyl-N-[2-(trifluoromethylsulfanyl)phenyl]propanamide
CID 63679036
2-[(4-hydrazinyl-3-nitrophenyl)methylsulfanyl]phenol
CID 62250094
4-[(2-fluorophenyl)sulfanylmethyl]-N-methyl-2-nitroaniline
CID 62188741
4-methyl-3-nitro-N-[4-(phenylsulfanylmethyl)phenyl]benzamide
CID 1333319
3-chloro-N-[2-(hydroxymethyl)phenyl]-2,2-dimethylpropanamide
CID 63680184
N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]-2-(2-nitrophenyl)acetamide
CID 2198406
3-methyl-4-nitro-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]benzamide
CID 16962409
tert-butyl N-[2-(4-methyl-3-nitrophenyl)phenyl]carbamate
CID 174738872

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2,2-dimethyl-N-[2-[(4-methyl-3-nitrophenyl)methylsulfanyl]phenyl]propanamide?
The IUPAC name of 3-chloro-2,2-dimethyl-N-[2-[(4-methyl-3-nitrophenyl)methylsulfanyl]phenyl]propanamide (CID 10194176) is 3-chloro-2,2-dimethyl-N-[2-[(4-methyl-3-nitrophenyl)methylsulfanyl]phenyl]propanamide.
What is the SMILES notation for 3-chloro-2,2-dimethyl-N-[2-[(4-methyl-3-nitrophenyl)methylsulfanyl]phenyl]propanamide?
The canonical SMILES for 3-chloro-2,2-dimethyl-N-[2-[(4-methyl-3-nitrophenyl)methylsulfanyl]phenyl]propanamide is Cc1ccc(CSc2ccccc2NC(=O)C(C)(C)CCl)cc1[N+](=O)[O-].
What is the InChIKey of 3-chloro-2,2-dimethyl-N-[2-[(4-methyl-3-nitrophenyl)methylsulfanyl]phenyl]propanamide?
The InChIKey is ZCLRWOUODOXLBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O3S/c1-13-8-9-14(10-16(13)22(24)25)11-26-17-7-5-4-6-15(17)21-18(23)19(2,3)12-20/h4-10H,11-12H2,1-3H3,(H,21,23).
What are the key properties of 3-chloro-2,2-dimethyl-N-[2-[(4-methyl-3-nitrophenyl)methylsulfanyl]phenyl]propanamide?
3-chloro-2,2-dimethyl-N-[2-[(4-methyl-3-nitrophenyl)methylsulfanyl]phenyl]propanamide has a molecular weight of 392.91 g/mol, XLogP of 5.40, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2,2-dimethyl-N-[2-[(4-methyl-3-nitrophenyl)methylsulfanyl]phenyl]propanamide is sourced from PubChem (CID 10194176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).