N-[[(2S,3S)-3-(3,4-dichlorophenyl)oxepan-2-yl]methyl]ethanesulfonamide

C15H21Cl2NO3S — CID 158194929

IUPACN-[[(2S,3S)-3-(3,4-dichlorophenyl)oxepan-2-yl]methyl]ethanesulfonamide
SMILESCCS(=O)(=O)NC[C@H]1OCCCC[C@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H21Cl2NO3S/c1-2-22(19,20)18-10-15-12(5-3-4-8-21-15)11-6-7-13(16)14(17)9-11/h6-7,9,12,15,18H,2-5,8,10H2,1H3/t12-,15+/m0/s1
InChIKeyGAFNFANOLNCNOB-SWLSCSKDSA-N
MW366.31 g/mol
LogP3.59
Rot. Bonds5

About N-[[(2S,3S)-3-(3,4-dichlorophenyl)oxepan-2-yl]methyl]ethanesulfonamide

N-[[(2S,3S)-3-(3,4-dichlorophenyl)oxepan-2-yl]methyl]ethanesulfonamide (PubChem CID 158194929) has the molecular formula C15H21Cl2NO3S and a molecular weight of 366.31 g/mol. Its IUPAC name is N-[[(2S,3S)-3-(3,4-dichlorophenyl)oxepan-2-yl]methyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[[(2S,3S)-3-(3,4-dichlorophenyl)oxepan-2-yl]methyl]ethanesulfonamide
PubChem CID158194929
Molecular FormulaC15H21Cl2NO3S
Molecular Weight366.31 g/mol
Exact Mass365.06
IUPAC NameN-[[(2S,3S)-3-(3,4-dichlorophenyl)oxepan-2-yl]methyl]ethanesulfonamide
SMILESCCS(=O)(=O)NC[C@H]1OCCCC[C@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H21Cl2NO3S/c1-2-22(19,20)18-10-15-12(5-3-4-8-21-15)11-6-7-13(16)14(17)9-11/h6-7,9,12,15,18H,2-5,8,10H2,1H3/t12-,15+/m0/s1
InChIKeyGAFNFANOLNCNOB-SWLSCSKDSA-N
XLogP3.59
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.31
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(2S,3S)-3-(3,4-dichlorophenyl)oxepan-2-yl]methanol
CID 149258834
N-[[(6R,7S)-6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]methyl]-2,2,2-trifluoroethanesulfonamide
CID 66976460
2-[(2S,3R)-3-(3,4-dichlorophenyl)oxepan-2-yl]propane-1,2,3-triol
CID 149010266
2-(3,4-dichlorophenyl)-N-ethylcycloheptan-1-amine
CID 55197274
N-[[2-(3,4-dichlorophenyl)cyclohexyl]methyl]propan-2-amine
CID 81024326
(2S,3R)-3-(3,4-dichlorophenyl)-2-[(sulfamoylamino)methyl]pyrrolidine
CID 70837799
(2S,3S)-3-(3,4-dichlorophenyl)-2-[(sulfamoylamino)methyl]pyrrolidine
CID 70837867
3-amino-4-chloro-N-(oxan-2-ylmethyl)benzenesulfonamide
CID 55014501
N-[[6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]methyl]-2-hydroxy-2-methylpropanamide;hydrochloride
CID 66976519
4-(2-bromocyclopentyl)-1,2-dichlorobenzene
CID 63511309
[2-(3,4-dichlorophenyl)cyclopentyl]methanamine
CID 81010012
2-(3,4-dichlorophenyl)-1-ethylsulfonylpyrrolidine
CID 61356195

Frequently Asked Questions

What is the IUPAC name of N-[[(2S,3S)-3-(3,4-dichlorophenyl)oxepan-2-yl]methyl]ethanesulfonamide?
The IUPAC name of N-[[(2S,3S)-3-(3,4-dichlorophenyl)oxepan-2-yl]methyl]ethanesulfonamide (CID 158194929) is N-[[(2S,3S)-3-(3,4-dichlorophenyl)oxepan-2-yl]methyl]ethanesulfonamide.
What is the SMILES notation for N-[[(2S,3S)-3-(3,4-dichlorophenyl)oxepan-2-yl]methyl]ethanesulfonamide?
The canonical SMILES for N-[[(2S,3S)-3-(3,4-dichlorophenyl)oxepan-2-yl]methyl]ethanesulfonamide is CCS(=O)(=O)NC[C@H]1OCCCC[C@H]1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[[(2S,3S)-3-(3,4-dichlorophenyl)oxepan-2-yl]methyl]ethanesulfonamide?
The InChIKey is GAFNFANOLNCNOB-SWLSCSKDSA-N. The full InChI is InChI=1S/C15H21Cl2NO3S/c1-2-22(19,20)18-10-15-12(5-3-4-8-21-15)11-6-7-13(16)14(17)9-11/h6-7,9,12,15,18H,2-5,8,10H2,1H3/t12-,15+/m0/s1.
What are the key properties of N-[[(2S,3S)-3-(3,4-dichlorophenyl)oxepan-2-yl]methyl]ethanesulfonamide?
N-[[(2S,3S)-3-(3,4-dichlorophenyl)oxepan-2-yl]methyl]ethanesulfonamide has a molecular weight of 366.31 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,3S)-3-(3,4-dichlorophenyl)oxepan-2-yl]methyl]ethanesulfonamide is sourced from PubChem (CID 158194929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).