N-butyl-N-(2-chloroethyl)naphthalene-1-sulfonamide

C16H20ClNO2S — CID 114795610

IUPACN-butyl-N-(2-chloroethyl)naphthalene-1-sulfonamide
SMILESCCCCN(CCCl)S(=O)(=O)c1cccc2ccccc12
InChIInChI=1S/C16H20ClNO2S/c1-2-3-12-18(13-11-17)21(19,20)16-10-6-8-14-7-4-5-9-15(14)16/h4-10H,2-3,11-13H2,1H3
InChIKeyVQRGBZSGIFKOND-UHFFFAOYSA-N
MW325.86 g/mol
LogP3.87
Rot. Bonds7

About N-butyl-N-(2-chloroethyl)naphthalene-1-sulfonamide

N-butyl-N-(2-chloroethyl)naphthalene-1-sulfonamide (PubChem CID 114795610) has the molecular formula C16H20ClNO2S and a molecular weight of 325.86 g/mol. Its IUPAC name is N-butyl-N-(2-chloroethyl)naphthalene-1-sulfonamide.

Molecular Properties

Compound NameN-butyl-N-(2-chloroethyl)naphthalene-1-sulfonamide
PubChem CID114795610
Molecular FormulaC16H20ClNO2S
Molecular Weight325.86 g/mol
Exact Mass325.09
IUPAC NameN-butyl-N-(2-chloroethyl)naphthalene-1-sulfonamide
SMILESCCCCN(CCCl)S(=O)(=O)c1cccc2ccccc12
InChIInChI=1S/C16H20ClNO2S/c1-2-3-12-18(13-11-17)21(19,20)16-10-6-8-14-7-4-5-9-15(14)16/h4-10H,2-3,11-13H2,1H3
InChIKeyVQRGBZSGIFKOND-UHFFFAOYSA-N
XLogP3.87
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.86
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[butyl(naphthalen-1-ylsulfonyl)amino]-N-hydroxypropanamide
CID 142683354
2-[naphthalen-1-ylsulfonyl(propyl)amino]acetic acid
CID 114533570
2-chloro-N-(2-chloroethyl)-N-propylbenzenesulfonamide
CID 63397021
N-prop-2-enyl-N-propylnaphthalene-1-sulfonamide
CID 114795839
N-butyl-N-(2-chloroethyl)-3-fluorobenzenesulfonamide
CID 63396722
N-butyl-N-(2-chloroethyl)-4-methylbenzenesulfonamide
CID 63396720
N,N-bis(2-cyanoethyl)naphthalene-1-sulfonamide
CID 4986710
N-methyl-N-propan-2-ylnaphthalene-1-sulfonamide
CID 21131549
N-(2-bromoethyl)-N-butyl-2-chlorobenzenesulfonamide
CID 80668725
N-(2-chloroethyl)-N-cyclobutylnaphthalene-1-sulfonamide
CID 102873634
N-[4-(dibutylsulfamoyl)naphthalen-1-yl]sulfonylacetamide
CID 154206907
N-(4-aminobutyl)-N-hexylisoquinoline-5-sulfonamide
CID 14326788

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-(2-chloroethyl)naphthalene-1-sulfonamide?
The IUPAC name of N-butyl-N-(2-chloroethyl)naphthalene-1-sulfonamide (CID 114795610) is N-butyl-N-(2-chloroethyl)naphthalene-1-sulfonamide.
What is the SMILES notation for N-butyl-N-(2-chloroethyl)naphthalene-1-sulfonamide?
The canonical SMILES for N-butyl-N-(2-chloroethyl)naphthalene-1-sulfonamide is CCCCN(CCCl)S(=O)(=O)c1cccc2ccccc12.
What is the InChIKey of N-butyl-N-(2-chloroethyl)naphthalene-1-sulfonamide?
The InChIKey is VQRGBZSGIFKOND-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNO2S/c1-2-3-12-18(13-11-17)21(19,20)16-10-6-8-14-7-4-5-9-15(14)16/h4-10H,2-3,11-13H2,1H3.
What are the key properties of N-butyl-N-(2-chloroethyl)naphthalene-1-sulfonamide?
N-butyl-N-(2-chloroethyl)naphthalene-1-sulfonamide has a molecular weight of 325.86 g/mol, XLogP of 3.87, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-(2-chloroethyl)naphthalene-1-sulfonamide is sourced from PubChem (CID 114795610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).