N-benzyl-4-chlorobutane-1-sulfonamide

C11H16ClNO2S — CID 116814854

IUPACN-benzyl-4-chlorobutane-1-sulfonamide
SMILESO=S(=O)(CCCCCl)NCc1ccccc1
InChIInChI=1S/C11H16ClNO2S/c12-8-4-5-9-16(14,15)13-10-11-6-2-1-3-7-11/h1-3,6-7,13H,4-5,8-10H2
InChIKeyWXTMSWYTHFQHQQ-UHFFFAOYSA-N
MW261.77 g/mol
LogP2.12
Rot. Bonds7

About N-benzyl-4-chlorobutane-1-sulfonamide

N-benzyl-4-chlorobutane-1-sulfonamide (PubChem CID 116814854) has the molecular formula C11H16ClNO2S and a molecular weight of 261.77 g/mol. Its IUPAC name is N-benzyl-4-chlorobutane-1-sulfonamide.

Molecular Properties

Compound NameN-benzyl-4-chlorobutane-1-sulfonamide
PubChem CID116814854
Molecular FormulaC11H16ClNO2S
Molecular Weight261.77 g/mol
Exact Mass261.06
IUPAC NameN-benzyl-4-chlorobutane-1-sulfonamide
SMILESO=S(=O)(CCCCCl)NCc1ccccc1
InChIInChI=1S/C11H16ClNO2S/c12-8-4-5-9-16(14,15)13-10-11-6-2-1-3-7-11/h1-3,6-7,13H,4-5,8-10H2
InChIKeyWXTMSWYTHFQHQQ-UHFFFAOYSA-N
XLogP2.12
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.77
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-bromophenyl)methyl]-4-chlorobutane-1-sulfonamide
CID 116815160
4-chloro-N-[(3-fluorophenyl)methyl]butane-1-sulfonamide
CID 116815181
N-benzylpentadecane-1-sulfonamide
CID 14025944
3-chloro-N-[[4-(hydroxymethyl)phenyl]methyl]propane-1-sulfonamide
CID 107232812
3-chloro-N-(3-phenylpropyl)propane-1-sulfonamide
CID 43654108
4-chloro-N-phenylbutane-1-sulfonamide
CID 116814759
N-benzyl-2-phenoxyethanesulfonamide
CID 11140850
N-[(4-methylphenyl)methyl]-3-phenylpropane-1-sulfonamide
CID 113098105
4-chloro-N-[(1-methylpyrrol-2-yl)methyl]butane-1-sulfonamide
CID 105055848
N-benzyl-1-bromomethanesulfonamide
CID 75373678
methyl 4-[(3-chloropropylsulfonylamino)methyl]benzoate
CID 43654228
4-chloro-N-[(3-methyl-2-pyridinyl)methyl]butane-1-sulfonamide
CID 116816179

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-chlorobutane-1-sulfonamide?
The IUPAC name of N-benzyl-4-chlorobutane-1-sulfonamide (CID 116814854) is N-benzyl-4-chlorobutane-1-sulfonamide.
What is the SMILES notation for N-benzyl-4-chlorobutane-1-sulfonamide?
The canonical SMILES for N-benzyl-4-chlorobutane-1-sulfonamide is O=S(=O)(CCCCCl)NCc1ccccc1.
What is the InChIKey of N-benzyl-4-chlorobutane-1-sulfonamide?
The InChIKey is WXTMSWYTHFQHQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClNO2S/c12-8-4-5-9-16(14,15)13-10-11-6-2-1-3-7-11/h1-3,6-7,13H,4-5,8-10H2.
What are the key properties of N-benzyl-4-chlorobutane-1-sulfonamide?
N-benzyl-4-chlorobutane-1-sulfonamide has a molecular weight of 261.77 g/mol, XLogP of 2.12, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-chlorobutane-1-sulfonamide is sourced from PubChem (CID 116814854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).