N-[(4-ethylsulfonylphenyl)methyl]carbamoyl chloride

C10H12ClNO3S — CID 115194677

IUPACN-[(4-ethylsulfonylphenyl)methyl]carbamoyl chloride
SMILESCCS(=O)(=O)c1ccc(CNC(=O)Cl)cc1
InChIInChI=1S/C10H12ClNO3S/c1-2-16(14,15)9-5-3-8(4-6-9)7-12-10(11)13/h3-6H,2,7H2,1H3,(H,12,13)
InChIKeyBWMHTTOQQCASBQ-UHFFFAOYSA-N
MW261.73 g/mol
LogP1.93
Rot. Bonds4

About N-[(4-ethylsulfonylphenyl)methyl]carbamoyl chloride

N-[(4-ethylsulfonylphenyl)methyl]carbamoyl chloride (PubChem CID 115194677) has the molecular formula C10H12ClNO3S and a molecular weight of 261.73 g/mol. Its IUPAC name is N-[(4-ethylsulfonylphenyl)methyl]carbamoyl chloride.

Molecular Properties

Compound NameN-[(4-ethylsulfonylphenyl)methyl]carbamoyl chloride
PubChem CID115194677
Molecular FormulaC10H12ClNO3S
Molecular Weight261.73 g/mol
Exact Mass261.02
IUPAC NameN-[(4-ethylsulfonylphenyl)methyl]carbamoyl chloride
SMILESCCS(=O)(=O)c1ccc(CNC(=O)Cl)cc1
InChIInChI=1S/C10H12ClNO3S/c1-2-16(14,15)9-5-3-8(4-6-9)7-12-10(11)13/h3-6H,2,7H2,1H3,(H,12,13)
InChIKeyBWMHTTOQQCASBQ-UHFFFAOYSA-N
XLogP1.93
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.73
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

N-[(4-ethylsulfonylphenyl)methyl]-2-oxopropanamide
CID 115175667
1-amino-3-[(4-ethylsulfonylphenyl)methyl]urea
CID 115192674
1-[(4-ethylsulfonylphenyl)methyl]-3-propylurea
CID 110775349
1-[(4-ethylsulfonylphenyl)methyl]-3-propan-2-ylurea
CID 110775350
N-[(4-ethylsulfonylphenyl)methyl]pyridine-2-carboxamide
CID 110794533
N-(chloromethyl)-1-(4-ethylsulfonylphenyl)methanamine
CID 115263058
benzyl N-[(4-ethylsulfonylphenyl)methyl]carbamate
CID 110784595
1-[(4-ethylsulfonylphenyl)methylamino]ethanol
CID 175910689
N-[(4-propan-2-ylphenyl)methyl]carbamoyl chloride
CID 115194584
N-[(4-ethylsulfonylphenyl)methyl]-4-[(2-methylpropylamino)methyl]benzamide
CID 174934667
4-[(butanoylamino)methyl]benzenesulfonyl chloride
CID 24688623
1-[(4-ethylsulfonylphenyl)methyl]-3-(3-iodophenyl)urea
CID 166202270

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethylsulfonylphenyl)methyl]carbamoyl chloride?
The IUPAC name of N-[(4-ethylsulfonylphenyl)methyl]carbamoyl chloride (CID 115194677) is N-[(4-ethylsulfonylphenyl)methyl]carbamoyl chloride.
What is the SMILES notation for N-[(4-ethylsulfonylphenyl)methyl]carbamoyl chloride?
The canonical SMILES for N-[(4-ethylsulfonylphenyl)methyl]carbamoyl chloride is CCS(=O)(=O)c1ccc(CNC(=O)Cl)cc1.
What is the InChIKey of N-[(4-ethylsulfonylphenyl)methyl]carbamoyl chloride?
The InChIKey is BWMHTTOQQCASBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNO3S/c1-2-16(14,15)9-5-3-8(4-6-9)7-12-10(11)13/h3-6H,2,7H2,1H3,(H,12,13).
What are the key properties of N-[(4-ethylsulfonylphenyl)methyl]carbamoyl chloride?
N-[(4-ethylsulfonylphenyl)methyl]carbamoyl chloride has a molecular weight of 261.73 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethylsulfonylphenyl)methyl]carbamoyl chloride is sourced from PubChem (CID 115194677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).