4-(butylcarbamoylamino)-2-methylbenzenesulfonyl chloride

C12H17ClN2O3S — CID 2757353

IUPAC4-(butylcarbamoylamino)-2-methylbenzenesulfonyl chloride
SMILESCCCCNC(=O)Nc1ccc(S(=O)(=O)Cl)c(C)c1
InChIInChI=1S/C12H17ClN2O3S/c1-3-4-7-14-12(16)15-10-5-6-11(9(2)8-10)19(13,17)18/h5-6,8H,3-4,7H2,1-2H3,(H2,14,15,16)
InChIKeySQAXKSRGKWAYEX-UHFFFAOYSA-N
MW304.80 g/mol
LogP2.84
Rot. Bonds5

About 4-(butylcarbamoylamino)-2-methylbenzenesulfonyl chloride

4-(butylcarbamoylamino)-2-methylbenzenesulfonyl chloride (PubChem CID 2757353) has the molecular formula C12H17ClN2O3S and a molecular weight of 304.80 g/mol. Its IUPAC name is 4-(butylcarbamoylamino)-2-methylbenzenesulfonyl chloride.

Molecular Properties

Compound Name4-(butylcarbamoylamino)-2-methylbenzenesulfonyl chloride
PubChem CID2757353
Molecular FormulaC12H17ClN2O3S
Molecular Weight304.80 g/mol
Exact Mass304.06
IUPAC Name4-(butylcarbamoylamino)-2-methylbenzenesulfonyl chloride
SMILESCCCCNC(=O)Nc1ccc(S(=O)(=O)Cl)c(C)c1
InChIInChI=1S/C12H17ClN2O3S/c1-3-4-7-14-12(16)15-10-5-6-11(9(2)8-10)19(13,17)18/h5-6,8H,3-4,7H2,1-2H3,(H2,14,15,16)
InChIKeySQAXKSRGKWAYEX-UHFFFAOYSA-N
XLogP2.84
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.80
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(butylcarbamoylamino)benzenesulfonyl chloride
CID 2757350
1-butyl-3-(3-ethyl-4-methylphenyl)urea
CID 113356321
1-butyl-3-[3-(butylcarbamoylamino)-4-methylphenyl]urea
CID 4569722
2-methyl-4-[(3-methyl-4-nitrophenyl)carbamoylamino]benzenesulfonyl chloride
CID 2759922
1-butyl-3-[4-(4-hydroxybut-1-ynyl)-3-methylphenyl]urea
CID 60814559
1-(4-aminophenyl)-3-butylurea
CID 28785616
1-(2-chloroethyl)-3-(3,4-dimethylphenyl)urea
CID 10105129
1-butyl-3-(2,3-dihydro-1H-inden-5-yl)urea
CID 17267646
2-bromo-5-(butylcarbamoylamino)benzoic acid
CID 115295946
1-hexyl-3-(4-methyl-3-nitrophenyl)urea
CID 47192495
1-butyl-3-(3,5-dichloro-4-hydroxyphenyl)urea
CID 82884668
1-(4-chlorophenyl)-3-undecylurea
CID 3711116

Frequently Asked Questions

What is the IUPAC name of 4-(butylcarbamoylamino)-2-methylbenzenesulfonyl chloride?
The IUPAC name of 4-(butylcarbamoylamino)-2-methylbenzenesulfonyl chloride (CID 2757353) is 4-(butylcarbamoylamino)-2-methylbenzenesulfonyl chloride.
What is the SMILES notation for 4-(butylcarbamoylamino)-2-methylbenzenesulfonyl chloride?
The canonical SMILES for 4-(butylcarbamoylamino)-2-methylbenzenesulfonyl chloride is CCCCNC(=O)Nc1ccc(S(=O)(=O)Cl)c(C)c1.
What is the InChIKey of 4-(butylcarbamoylamino)-2-methylbenzenesulfonyl chloride?
The InChIKey is SQAXKSRGKWAYEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O3S/c1-3-4-7-14-12(16)15-10-5-6-11(9(2)8-10)19(13,17)18/h5-6,8H,3-4,7H2,1-2H3,(H2,14,15,16).
What are the key properties of 4-(butylcarbamoylamino)-2-methylbenzenesulfonyl chloride?
4-(butylcarbamoylamino)-2-methylbenzenesulfonyl chloride has a molecular weight of 304.80 g/mol, XLogP of 2.84, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(butylcarbamoylamino)-2-methylbenzenesulfonyl chloride is sourced from PubChem (CID 2757353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).