N-butyl-N-(3-chloro-1-benzothiophen-2-yl)benzenesulfonamide

C18H18ClNO2S2 — CID 66907036

IUPACN-butyl-N-(3-chloro-1-benzothiophen-2-yl)benzenesulfonamide
SMILESCCCCN(c1sc2ccccc2c1Cl)S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H18ClNO2S2/c1-2-3-13-20(24(21,22)14-9-5-4-6-10-14)18-17(19)15-11-7-8-12-16(15)23-18/h4-12H,2-3,13H2,1H3
InChIKeyURTBXABFUHOPSM-UHFFFAOYSA-N
MW379.93 g/mol
LogP5.55
Rot. Bonds6

About N-butyl-N-(3-chloro-1-benzothiophen-2-yl)benzenesulfonamide

N-butyl-N-(3-chloro-1-benzothiophen-2-yl)benzenesulfonamide (PubChem CID 66907036) has the molecular formula C18H18ClNO2S2 and a molecular weight of 379.93 g/mol. Its IUPAC name is N-butyl-N-(3-chloro-1-benzothiophen-2-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-butyl-N-(3-chloro-1-benzothiophen-2-yl)benzenesulfonamide
PubChem CID66907036
Molecular FormulaC18H18ClNO2S2
Molecular Weight379.93 g/mol
Exact Mass379.05
IUPAC NameN-butyl-N-(3-chloro-1-benzothiophen-2-yl)benzenesulfonamide
SMILESCCCCN(c1sc2ccccc2c1Cl)S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H18ClNO2S2/c1-2-3-13-20(24(21,22)14-9-5-4-6-10-14)18-17(19)15-11-7-8-12-16(15)23-18/h4-12H,2-3,13H2,1H3
InChIKeyURTBXABFUHOPSM-UHFFFAOYSA-N
XLogP5.55
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.93
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-butyl-N-(3-chloro-1-benzothiophen-2-yl)benzenesulfonamide?
The IUPAC name of N-butyl-N-(3-chloro-1-benzothiophen-2-yl)benzenesulfonamide (CID 66907036) is N-butyl-N-(3-chloro-1-benzothiophen-2-yl)benzenesulfonamide.
What is the SMILES notation for N-butyl-N-(3-chloro-1-benzothiophen-2-yl)benzenesulfonamide?
The canonical SMILES for N-butyl-N-(3-chloro-1-benzothiophen-2-yl)benzenesulfonamide is CCCCN(c1sc2ccccc2c1Cl)S(=O)(=O)c1ccccc1.
What is the InChIKey of N-butyl-N-(3-chloro-1-benzothiophen-2-yl)benzenesulfonamide?
The InChIKey is URTBXABFUHOPSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO2S2/c1-2-3-13-20(24(21,22)14-9-5-4-6-10-14)18-17(19)15-11-7-8-12-16(15)23-18/h4-12H,2-3,13H2,1H3.
What are the key properties of N-butyl-N-(3-chloro-1-benzothiophen-2-yl)benzenesulfonamide?
N-butyl-N-(3-chloro-1-benzothiophen-2-yl)benzenesulfonamide has a molecular weight of 379.93 g/mol, XLogP of 5.55, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-(3-chloro-1-benzothiophen-2-yl)benzenesulfonamide is sourced from PubChem (CID 66907036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).