2-methyl-4-[(3-methyl-4-nitrophenyl)carbamoylamino]benzenesulfonyl chloride

C15H14ClN3O5S — CID 2759922

IUPAC2-methyl-4-[(3-methyl-4-nitrophenyl)carbamoylamino]benzenesulfonyl chloride
SMILESCc1cc(NC(=O)Nc2ccc(S(=O)(=O)Cl)c(C)c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H14ClN3O5S/c1-9-7-11(3-5-13(9)19(21)22)17-15(20)18-12-4-6-14(10(2)8-12)25(16,23)24/h3-8H,1-2H3,(H2,17,18,20)
InChIKeyPJVMSUCLJUVAMC-UHFFFAOYSA-N
MW383.81 g/mol
LogP3.78
Rot. Bonds4

About 2-methyl-4-[(3-methyl-4-nitrophenyl)carbamoylamino]benzenesulfonyl chloride

2-methyl-4-[(3-methyl-4-nitrophenyl)carbamoylamino]benzenesulfonyl chloride (PubChem CID 2759922) has the molecular formula C15H14ClN3O5S and a molecular weight of 383.81 g/mol. Its IUPAC name is 2-methyl-4-[(3-methyl-4-nitrophenyl)carbamoylamino]benzenesulfonyl chloride.

Molecular Properties

Compound Name2-methyl-4-[(3-methyl-4-nitrophenyl)carbamoylamino]benzenesulfonyl chloride
PubChem CID2759922
Molecular FormulaC15H14ClN3O5S
Molecular Weight383.81 g/mol
Exact Mass383.03
IUPAC Name2-methyl-4-[(3-methyl-4-nitrophenyl)carbamoylamino]benzenesulfonyl chloride
SMILESCc1cc(NC(=O)Nc2ccc(S(=O)(=O)Cl)c(C)c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H14ClN3O5S/c1-9-7-11(3-5-13(9)19(21)22)17-15(20)18-12-4-6-14(10(2)8-12)25(16,23)24/h3-8H,1-2H3,(H2,17,18,20)
InChIKeyPJVMSUCLJUVAMC-UHFFFAOYSA-N
XLogP3.78
TPSA118.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.81
LogP ≤ 53.78
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

1-tert-butyl-3-(3-methyl-4-nitrophenyl)urea
CID 113224570
2,2-dimethyl-3-(3-methyl-4-nitroanilino)-3-oxopropanoic acid
CID 82821763
4-(butylcarbamoylamino)-2-methylbenzenesulfonyl chloride
CID 2757353
2-(tert-butylamino)-N-(3-methyl-4-nitrophenyl)acetamide
CID 79257620
1-(1-hydroxy-3-methylpentan-3-yl)-3-(3-methyl-4-nitrophenyl)urea
CID 91648756
(2S)-2-hydroxy-2-methyl-N-(3-methyl-4-nitrophenyl)butanamide
CID 58773677
3-amino-2-methyl-N-(3-methyl-4-nitrophenyl)propanamide
CID 62669120
2-hydroxy-3-[(3-methyl-4-nitrophenyl)carbamoylamino]propanoic acid
CID 66165114
1-(4-chloro-3-nitrophenyl)-3-[4-(methanesulfonamido)phenyl]urea
CID 108875215
2-methyl-N-(3-methyl-4-nitrophenyl)oxirane-2-carboxamide
CID 71420003
N-(3-methyl-4-nitrophenyl)ethanesulfonamide
CID 64584965
N-(2-chloroprop-2-enyl)-3-methyl-4-nitroaniline
CID 115637284

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[(3-methyl-4-nitrophenyl)carbamoylamino]benzenesulfonyl chloride?
The IUPAC name of 2-methyl-4-[(3-methyl-4-nitrophenyl)carbamoylamino]benzenesulfonyl chloride (CID 2759922) is 2-methyl-4-[(3-methyl-4-nitrophenyl)carbamoylamino]benzenesulfonyl chloride.
What is the SMILES notation for 2-methyl-4-[(3-methyl-4-nitrophenyl)carbamoylamino]benzenesulfonyl chloride?
The canonical SMILES for 2-methyl-4-[(3-methyl-4-nitrophenyl)carbamoylamino]benzenesulfonyl chloride is Cc1cc(NC(=O)Nc2ccc(S(=O)(=O)Cl)c(C)c2)ccc1[N+](=O)[O-].
What is the InChIKey of 2-methyl-4-[(3-methyl-4-nitrophenyl)carbamoylamino]benzenesulfonyl chloride?
The InChIKey is PJVMSUCLJUVAMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN3O5S/c1-9-7-11(3-5-13(9)19(21)22)17-15(20)18-12-4-6-14(10(2)8-12)25(16,23)24/h3-8H,1-2H3,(H2,17,18,20).
What are the key properties of 2-methyl-4-[(3-methyl-4-nitrophenyl)carbamoylamino]benzenesulfonyl chloride?
2-methyl-4-[(3-methyl-4-nitrophenyl)carbamoylamino]benzenesulfonyl chloride has a molecular weight of 383.81 g/mol, XLogP of 3.78, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[(3-methyl-4-nitrophenyl)carbamoylamino]benzenesulfonyl chloride is sourced from PubChem (CID 2759922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).