N-(2-chloro-4-methylphenyl)-3-[(4,5-dimethyl-2-nitrophenyl)sulfonylamino]propanamide

C18H20ClN3O5S — CID 86884394

IUPACN-(2-chloro-4-methylphenyl)-3-[(4,5-dimethyl-2-nitrophenyl)sulfonylamino]propanamide
SMILESCc1ccc(NC(=O)CCNS(=O)(=O)c2cc(C)c(C)cc2[N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C18H20ClN3O5S/c1-11-4-5-15(14(19)8-11)21-18(23)6-7-20-28(26,27)17-10-13(3)12(2)9-16(17)22(24)25/h4-5,8-10,20H,6-7H2,1-3H3,(H,21,23)
InChIKeyXIXAGUGMFLAJBL-UHFFFAOYSA-N
MW425.89 g/mol
LogP3.48
Rot. Bonds7

About N-(2-chloro-4-methylphenyl)-3-[(4,5-dimethyl-2-nitrophenyl)sulfonylamino]propanamide

N-(2-chloro-4-methylphenyl)-3-[(4,5-dimethyl-2-nitrophenyl)sulfonylamino]propanamide (PubChem CID 86884394) has the molecular formula C18H20ClN3O5S and a molecular weight of 425.89 g/mol. Its IUPAC name is N-(2-chloro-4-methylphenyl)-3-[(4,5-dimethyl-2-nitrophenyl)sulfonylamino]propanamide.

Molecular Properties

Compound NameN-(2-chloro-4-methylphenyl)-3-[(4,5-dimethyl-2-nitrophenyl)sulfonylamino]propanamide
PubChem CID86884394
Molecular FormulaC18H20ClN3O5S
Molecular Weight425.89 g/mol
Exact Mass425.08
IUPAC NameN-(2-chloro-4-methylphenyl)-3-[(4,5-dimethyl-2-nitrophenyl)sulfonylamino]propanamide
SMILESCc1ccc(NC(=O)CCNS(=O)(=O)c2cc(C)c(C)cc2[N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C18H20ClN3O5S/c1-11-4-5-15(14(19)8-11)21-18(23)6-7-20-28(26,27)17-10-13(3)12(2)9-16(17)22(24)25/h4-5,8-10,20H,6-7H2,1-3H3,(H,21,23)
InChIKeyXIXAGUGMFLAJBL-UHFFFAOYSA-N
XLogP3.48
TPSA118.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.89
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-chloro-4-methylphenyl)-3-[(2-methyl-4-nitrophenyl)sulfonylamino]propanamide
CID 86884405
3-[(3-chloro-4-methoxyphenyl)sulfonylamino]-N-(2-chloro-4-methylphenyl)propanamide
CID 86884406
3-[(2-chloro-5-fluorophenyl)sulfonylamino]-N-(2-chloro-4-methylphenyl)propanamide
CID 86888312
N-(2-chloro-4-methylphenyl)-2-(4-methyl-2-nitroanilino)acetamide
CID 133389417
N-(2-chloro-4-methylphenyl)-3-(3-methylsulfonyl-2-nitroanilino)propanamide
CID 133432585
N-(2,4-dimethylphenyl)-3-[(4-methylphenyl)sulfonylamino]propanamide
CID 4986521
3-(2,1,3-benzoxadiazol-4-ylsulfonylamino)-N-(2-chloro-4-methylphenyl)propanamide
CID 15997562
N-(2-chloro-4-methylphenyl)-2-(4-nitrophenyl)acetamide
CID 26264303
3-[(3-chlorophenyl)sulfonylamino]-N-(2,4-dimethylphenyl)propanamide
CID 26538610
3-[(4-bromophenyl)sulfonylamino]-N-(2-methyl-5-nitrophenyl)propanamide
CID 17192374
N-(4-bromo-2-methylphenyl)-3-[(4-chlorophenyl)sulfonylamino]propanamide
CID 17225649
3-[(4-bromophenyl)sulfonylamino]-N-(2-fluoro-4-methylphenyl)propanamide
CID 26687643

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-methylphenyl)-3-[(4,5-dimethyl-2-nitrophenyl)sulfonylamino]propanamide?
The IUPAC name of N-(2-chloro-4-methylphenyl)-3-[(4,5-dimethyl-2-nitrophenyl)sulfonylamino]propanamide (CID 86884394) is N-(2-chloro-4-methylphenyl)-3-[(4,5-dimethyl-2-nitrophenyl)sulfonylamino]propanamide.
What is the SMILES notation for N-(2-chloro-4-methylphenyl)-3-[(4,5-dimethyl-2-nitrophenyl)sulfonylamino]propanamide?
The canonical SMILES for N-(2-chloro-4-methylphenyl)-3-[(4,5-dimethyl-2-nitrophenyl)sulfonylamino]propanamide is Cc1ccc(NC(=O)CCNS(=O)(=O)c2cc(C)c(C)cc2[N+](=O)[O-])c(Cl)c1.
What is the InChIKey of N-(2-chloro-4-methylphenyl)-3-[(4,5-dimethyl-2-nitrophenyl)sulfonylamino]propanamide?
The InChIKey is XIXAGUGMFLAJBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O5S/c1-11-4-5-15(14(19)8-11)21-18(23)6-7-20-28(26,27)17-10-13(3)12(2)9-16(17)22(24)25/h4-5,8-10,20H,6-7H2,1-3H3,(H,21,23).
What are the key properties of N-(2-chloro-4-methylphenyl)-3-[(4,5-dimethyl-2-nitrophenyl)sulfonylamino]propanamide?
N-(2-chloro-4-methylphenyl)-3-[(4,5-dimethyl-2-nitrophenyl)sulfonylamino]propanamide has a molecular weight of 425.89 g/mol, XLogP of 3.48, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-methylphenyl)-3-[(4,5-dimethyl-2-nitrophenyl)sulfonylamino]propanamide is sourced from PubChem (CID 86884394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).