2-chloro-N-[cyclopropyl-(4-methoxyphenyl)methyl]ethanesulfonamide

C13H18ClNO3S — CID 107650887

IUPAC2-chloro-N-[cyclopropyl-(4-methoxyphenyl)methyl]ethanesulfonamide
SMILESCOc1ccc(C(NS(=O)(=O)CCCl)C2CC2)cc1
InChIInChI=1S/C13H18ClNO3S/c1-18-12-6-4-11(5-7-12)13(10-2-3-10)15-19(16,17)9-8-14/h4-7,10,13,15H,2-3,8-9H2,1H3
InChIKeyYEDAIDSLSXALIE-UHFFFAOYSA-N
MW303.81 g/mol
LogP2.30
Rot. Bonds7

About 2-chloro-N-[cyclopropyl-(4-methoxyphenyl)methyl]ethanesulfonamide

2-chloro-N-[cyclopropyl-(4-methoxyphenyl)methyl]ethanesulfonamide (PubChem CID 107650887) has the molecular formula C13H18ClNO3S and a molecular weight of 303.81 g/mol. Its IUPAC name is 2-chloro-N-[cyclopropyl-(4-methoxyphenyl)methyl]ethanesulfonamide.

Molecular Properties

Compound Name2-chloro-N-[cyclopropyl-(4-methoxyphenyl)methyl]ethanesulfonamide
PubChem CID107650887
Molecular FormulaC13H18ClNO3S
Molecular Weight303.81 g/mol
Exact Mass303.07
IUPAC Name2-chloro-N-[cyclopropyl-(4-methoxyphenyl)methyl]ethanesulfonamide
SMILESCOc1ccc(C(NS(=O)(=O)CCCl)C2CC2)cc1
InChIInChI=1S/C13H18ClNO3S/c1-18-12-6-4-11(5-7-12)13(10-2-3-10)15-19(16,17)9-8-14/h4-7,10,13,15H,2-3,8-9H2,1H3
InChIKeyYEDAIDSLSXALIE-UHFFFAOYSA-N
XLogP2.30
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.81
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[cyclopropyl-(4-methoxyphenyl)methyl]propane-1-sulfonamide
CID 64593325
N-[(S)-cyclopropyl-(4-methoxyphenyl)methyl]ethanamine
CID 93040874
N-[cyclopropyl-(4-methoxyphenyl)methyl]pyrrolidine-1-sulfonamide
CID 134017722
N-[cyclopropyl-(4-methoxyphenyl)methyl]hydroxylamine
CID 82684518
1-(1,2-benzoxazol-3-yl)-N-[(R)-cyclopropyl-(4-methoxyphenyl)methyl]methanesulfonamide
CID 99822647
N-[(4-methoxyphenyl)-(4-propan-2-ylcyclohexyl)methyl]ethanamine
CID 65423233
[cyclopropyl-(4-methoxyphenyl)methyl]hydrazine
CID 53403096
N-[cyclopropyl-(4-methoxyphenyl)methyl]-1H-pyrazole-5-sulfonamide
CID 102691804
N-[cyclopropyl-(4-methoxyphenyl)methyl]acetamide
CID 60701170
N-[(S)-cyclopropyl-(4-methoxyphenyl)methyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 51927549
(1S)-1-cyclopropyl-1-(4-methoxyphenyl)-N-[[4-[(S)-methylsulfinyl]phenyl]methyl]methanamine
CID 95973403
N-[cyclopropyl-(4-methoxyphenyl)methyl]butan-2-amine
CID 43756360

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[cyclopropyl-(4-methoxyphenyl)methyl]ethanesulfonamide?
The IUPAC name of 2-chloro-N-[cyclopropyl-(4-methoxyphenyl)methyl]ethanesulfonamide (CID 107650887) is 2-chloro-N-[cyclopropyl-(4-methoxyphenyl)methyl]ethanesulfonamide.
What is the SMILES notation for 2-chloro-N-[cyclopropyl-(4-methoxyphenyl)methyl]ethanesulfonamide?
The canonical SMILES for 2-chloro-N-[cyclopropyl-(4-methoxyphenyl)methyl]ethanesulfonamide is COc1ccc(C(NS(=O)(=O)CCCl)C2CC2)cc1.
What is the InChIKey of 2-chloro-N-[cyclopropyl-(4-methoxyphenyl)methyl]ethanesulfonamide?
The InChIKey is YEDAIDSLSXALIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO3S/c1-18-12-6-4-11(5-7-12)13(10-2-3-10)15-19(16,17)9-8-14/h4-7,10,13,15H,2-3,8-9H2,1H3.
What are the key properties of 2-chloro-N-[cyclopropyl-(4-methoxyphenyl)methyl]ethanesulfonamide?
2-chloro-N-[cyclopropyl-(4-methoxyphenyl)methyl]ethanesulfonamide has a molecular weight of 303.81 g/mol, XLogP of 2.30, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[cyclopropyl-(4-methoxyphenyl)methyl]ethanesulfonamide is sourced from PubChem (CID 107650887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).