4-chloro-N-[3-[(dimethylamino)methyl]phenyl]butane-1-sulfonamide

C13H21ClN2O2S — CID 116815596

IUPAC4-chloro-N-[3-[(dimethylamino)methyl]phenyl]butane-1-sulfonamide
SMILESCN(C)Cc1cccc(NS(=O)(=O)CCCCCl)c1
InChIInChI=1S/C13H21ClN2O2S/c1-16(2)11-12-6-5-7-13(10-12)15-19(17,18)9-4-3-8-14/h5-7,10,15H,3-4,8-9,11H2,1-2H3
InChIKeyIWWWBJOSOOOPDK-UHFFFAOYSA-N
MW304.84 g/mol
LogP2.51
Rot. Bonds8

About 4-chloro-N-[3-[(dimethylamino)methyl]phenyl]butane-1-sulfonamide

4-chloro-N-[3-[(dimethylamino)methyl]phenyl]butane-1-sulfonamide (PubChem CID 116815596) has the molecular formula C13H21ClN2O2S and a molecular weight of 304.84 g/mol. Its IUPAC name is 4-chloro-N-[3-[(dimethylamino)methyl]phenyl]butane-1-sulfonamide.

Molecular Properties

Compound Name4-chloro-N-[3-[(dimethylamino)methyl]phenyl]butane-1-sulfonamide
PubChem CID116815596
Molecular FormulaC13H21ClN2O2S
Molecular Weight304.84 g/mol
Exact Mass304.10
IUPAC Name4-chloro-N-[3-[(dimethylamino)methyl]phenyl]butane-1-sulfonamide
SMILESCN(C)Cc1cccc(NS(=O)(=O)CCCCCl)c1
InChIInChI=1S/C13H21ClN2O2S/c1-16(2)11-12-6-5-7-13(10-12)15-19(17,18)9-4-3-8-14/h5-7,10,15H,3-4,8-9,11H2,1-2H3
InChIKeyIWWWBJOSOOOPDK-UHFFFAOYSA-N
XLogP2.51
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.84
LogP ≤ 52.51
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

4-chloro-N-(3-methylphenyl)butane-1-sulfonamide
CID 116815142
[3-[(dimethylamino)methyl]phenyl]sulfamic acid
CID 123946083
4-chloro-N-(3-methylsulfanylphenyl)butane-1-sulfonamide
CID 116814788
4-chloro-N-phenylbutane-1-sulfonamide
CID 116814759
N-(3-acetylphenyl)-4-chlorobutane-1-sulfonamide
CID 116814959
5-chloro-N-[3-[(dimethylamino)methyl]phenyl]pentanamide
CID 43697963
3-chloro-N-[3-(pyrrolidin-1-ylmethyl)phenyl]propane-1-sulfonamide
CID 60959543
N-[3-(4-chlorobutylsulfonylamino)phenyl]propanamide
CID 116815957
2-chloro-N-[3-[(dimethylamino)methyl]phenyl]pyrimidine-5-sulfonamide
CID 61053276
2-chloro-N-[3-(hydroxymethyl)phenyl]ethanesulfonamide
CID 107651406
4-amino-N-(3-ethylphenyl)butane-1-sulfonamide
CID 54952501
3-chloro-N-[5-[(dimethylamino)methyl]-2-methoxyphenyl]propane-1-sulfonamide
CID 60959328

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3-[(dimethylamino)methyl]phenyl]butane-1-sulfonamide?
The IUPAC name of 4-chloro-N-[3-[(dimethylamino)methyl]phenyl]butane-1-sulfonamide (CID 116815596) is 4-chloro-N-[3-[(dimethylamino)methyl]phenyl]butane-1-sulfonamide.
What is the SMILES notation for 4-chloro-N-[3-[(dimethylamino)methyl]phenyl]butane-1-sulfonamide?
The canonical SMILES for 4-chloro-N-[3-[(dimethylamino)methyl]phenyl]butane-1-sulfonamide is CN(C)Cc1cccc(NS(=O)(=O)CCCCCl)c1.
What is the InChIKey of 4-chloro-N-[3-[(dimethylamino)methyl]phenyl]butane-1-sulfonamide?
The InChIKey is IWWWBJOSOOOPDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN2O2S/c1-16(2)11-12-6-5-7-13(10-12)15-19(17,18)9-4-3-8-14/h5-7,10,15H,3-4,8-9,11H2,1-2H3.
What are the key properties of 4-chloro-N-[3-[(dimethylamino)methyl]phenyl]butane-1-sulfonamide?
4-chloro-N-[3-[(dimethylamino)methyl]phenyl]butane-1-sulfonamide has a molecular weight of 304.84 g/mol, XLogP of 2.51, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[3-[(dimethylamino)methyl]phenyl]butane-1-sulfonamide is sourced from PubChem (CID 116815596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).