3-chloro-4-[(cyclopropylamino)methyl]-N-pentylbenzenesulfonamide

C15H23ClN2O2S — CID 106058257

IUPAC3-chloro-4-[(cyclopropylamino)methyl]-N-pentylbenzenesulfonamide
SMILESCCCCCNS(=O)(=O)c1ccc(CNC2CC2)c(Cl)c1
InChIInChI=1S/C15H23ClN2O2S/c1-2-3-4-9-18-21(19,20)14-8-5-12(15(16)10-14)11-17-13-6-7-13/h5,8,10,13,17-18H,2-4,6-7,9,11H2,1H3
InChIKeyKDUJKQMDBZNLFU-UHFFFAOYSA-N
MW330.88 g/mol
LogP3.06
Rot. Bonds9

About 3-chloro-4-[(cyclopropylamino)methyl]-N-pentylbenzenesulfonamide

3-chloro-4-[(cyclopropylamino)methyl]-N-pentylbenzenesulfonamide (PubChem CID 106058257) has the molecular formula C15H23ClN2O2S and a molecular weight of 330.88 g/mol. Its IUPAC name is 3-chloro-4-[(cyclopropylamino)methyl]-N-pentylbenzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-[(cyclopropylamino)methyl]-N-pentylbenzenesulfonamide
PubChem CID106058257
Molecular FormulaC15H23ClN2O2S
Molecular Weight330.88 g/mol
Exact Mass330.12
IUPAC Name3-chloro-4-[(cyclopropylamino)methyl]-N-pentylbenzenesulfonamide
SMILESCCCCCNS(=O)(=O)c1ccc(CNC2CC2)c(Cl)c1
InChIInChI=1S/C15H23ClN2O2S/c1-2-3-4-9-18-21(19,20)14-8-5-12(15(16)10-14)11-17-13-6-7-13/h5,8,10,13,17-18H,2-4,6-7,9,11H2,1H3
InChIKeyKDUJKQMDBZNLFU-UHFFFAOYSA-N
XLogP3.06
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.88
LogP ≤ 53.06
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

3-chloro-4-[(cyclopropylamino)methyl]-N-propylbenzenesulfonamide
CID 107091304
3-chloro-N-(3-cyclopropylpropyl)-4-(methylaminomethyl)benzenesulfonamide
CID 107091710
3-chloro-4-[(cyclopropylamino)methyl]-N,N-diethylbenzenesulfonamide
CID 107091147
4-amino-3-chloro-N-pentylbenzenesulfonamide
CID 115329349
3-[(cyclopropylamino)methyl]-2-methyl-N-pentylbenzenesulfonamide
CID 106058213
3-amino-4-chloro-N-dodecylbenzenesulfonamide
CID 5086420
4-[(cyclopropylamino)methyl]-N-pentyl-1H-pyrazole-5-sulfonamide
CID 106058108
N-[(2-chloro-4-pyrrolidin-1-ylsulfonylphenyl)methyl]cyclopropanamine
CID 107091138
N-[(2-chloro-4-piperidin-1-ylsulfonylphenyl)methyl]cyclopropanamine
CID 107091179
4-methyl-3-(methylaminomethyl)-N-pentylbenzenesulfonamide
CID 106058312
5-chloro-N-hexyl-6-(methylamino)pyridine-3-sulfonamide
CID 64602106
4-(aminomethyl)-3-chloro-N-(3-cyclopentylpropyl)benzenesulfonamide
CID 106016313

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(cyclopropylamino)methyl]-N-pentylbenzenesulfonamide?
The IUPAC name of 3-chloro-4-[(cyclopropylamino)methyl]-N-pentylbenzenesulfonamide (CID 106058257) is 3-chloro-4-[(cyclopropylamino)methyl]-N-pentylbenzenesulfonamide.
What is the SMILES notation for 3-chloro-4-[(cyclopropylamino)methyl]-N-pentylbenzenesulfonamide?
The canonical SMILES for 3-chloro-4-[(cyclopropylamino)methyl]-N-pentylbenzenesulfonamide is CCCCCNS(=O)(=O)c1ccc(CNC2CC2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[(cyclopropylamino)methyl]-N-pentylbenzenesulfonamide?
The InChIKey is KDUJKQMDBZNLFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClN2O2S/c1-2-3-4-9-18-21(19,20)14-8-5-12(15(16)10-14)11-17-13-6-7-13/h5,8,10,13,17-18H,2-4,6-7,9,11H2,1H3.
What are the key properties of 3-chloro-4-[(cyclopropylamino)methyl]-N-pentylbenzenesulfonamide?
3-chloro-4-[(cyclopropylamino)methyl]-N-pentylbenzenesulfonamide has a molecular weight of 330.88 g/mol, XLogP of 3.06, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(cyclopropylamino)methyl]-N-pentylbenzenesulfonamide is sourced from PubChem (CID 106058257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).