4-chloro-N-[(1-methylpyrrol-2-yl)methyl]butane-1-sulfonamide

C10H17ClN2O2S — CID 105055848

IUPAC4-chloro-N-[(1-methylpyrrol-2-yl)methyl]butane-1-sulfonamide
SMILESCn1cccc1CNS(=O)(=O)CCCCCl
InChIInChI=1S/C10H17ClN2O2S/c1-13-7-4-5-10(13)9-12-16(14,15)8-3-2-6-11/h4-5,7,12H,2-3,6,8-9H2,1H3
InChIKeyXKZSSSCKLKOQSP-UHFFFAOYSA-N
MW264.78 g/mol
LogP1.46
Rot. Bonds7

About 4-chloro-N-[(1-methylpyrrol-2-yl)methyl]butane-1-sulfonamide

4-chloro-N-[(1-methylpyrrol-2-yl)methyl]butane-1-sulfonamide (PubChem CID 105055848) has the molecular formula C10H17ClN2O2S and a molecular weight of 264.78 g/mol. Its IUPAC name is 4-chloro-N-[(1-methylpyrrol-2-yl)methyl]butane-1-sulfonamide.

Molecular Properties

Compound Name4-chloro-N-[(1-methylpyrrol-2-yl)methyl]butane-1-sulfonamide
PubChem CID105055848
Molecular FormulaC10H17ClN2O2S
Molecular Weight264.78 g/mol
Exact Mass264.07
IUPAC Name4-chloro-N-[(1-methylpyrrol-2-yl)methyl]butane-1-sulfonamide
SMILESCn1cccc1CNS(=O)(=O)CCCCCl
InChIInChI=1S/C10H17ClN2O2S/c1-13-7-4-5-10(13)9-12-16(14,15)8-3-2-6-11/h4-5,7,12H,2-3,6,8-9H2,1H3
InChIKeyXKZSSSCKLKOQSP-UHFFFAOYSA-N
XLogP1.46
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.78
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-benzyl-4-chlorobutane-1-sulfonamide
CID 116814854
4-chloro-N-[(3-methyl-2-pyridinyl)methyl]butane-1-sulfonamide
CID 116816179
N-[(4-bromophenyl)methyl]-4-chlorobutane-1-sulfonamide
CID 116815160
4-chloro-N-[(3-fluorophenyl)methyl]butane-1-sulfonamide
CID 116815181
2-bromo-N-[(1-methylpyrrol-2-yl)methyl]benzenesulfonamide
CID 113245563
3-bromo-4-chloro-N-[(1-methylpyrrol-2-yl)methyl]benzenesulfonamide
CID 106546394
5-methyl-N-[(1-methylpyrrol-2-yl)methyl]-1H-pyrazole-4-sulfonamide
CID 103710703
4-acetyl-N-[(1-methylpyrrol-2-yl)methyl]benzenesulfonamide
CID 103710698
4-chloro-3-[(1-methylpyrrol-2-yl)methylsulfamoyl]benzoic acid
CID 106415051
4-chloro-N-[(1-methylpyrrol-2-yl)methyl]-3-nitrobenzenesulfonamide
CID 106415843
4-chloro-N-phenylbutane-1-sulfonamide
CID 116814759
N-[2-(1-methylpyrrol-2-yl)ethyl]-1-phenylmethanesulfonamide
CID 14152355

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(1-methylpyrrol-2-yl)methyl]butane-1-sulfonamide?
The IUPAC name of 4-chloro-N-[(1-methylpyrrol-2-yl)methyl]butane-1-sulfonamide (CID 105055848) is 4-chloro-N-[(1-methylpyrrol-2-yl)methyl]butane-1-sulfonamide.
What is the SMILES notation for 4-chloro-N-[(1-methylpyrrol-2-yl)methyl]butane-1-sulfonamide?
The canonical SMILES for 4-chloro-N-[(1-methylpyrrol-2-yl)methyl]butane-1-sulfonamide is Cn1cccc1CNS(=O)(=O)CCCCCl.
What is the InChIKey of 4-chloro-N-[(1-methylpyrrol-2-yl)methyl]butane-1-sulfonamide?
The InChIKey is XKZSSSCKLKOQSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17ClN2O2S/c1-13-7-4-5-10(13)9-12-16(14,15)8-3-2-6-11/h4-5,7,12H,2-3,6,8-9H2,1H3.
What are the key properties of 4-chloro-N-[(1-methylpyrrol-2-yl)methyl]butane-1-sulfonamide?
4-chloro-N-[(1-methylpyrrol-2-yl)methyl]butane-1-sulfonamide has a molecular weight of 264.78 g/mol, XLogP of 1.46, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(1-methylpyrrol-2-yl)methyl]butane-1-sulfonamide is sourced from PubChem (CID 105055848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).