N-[1-(4-chlorophenyl)ethyl]-N-cyclopropyl-4-methylsulfonylbenzenesulfonamide

C18H20ClNO4S2 — CID 47071942

IUPACN-[1-(4-chlorophenyl)ethyl]-N-cyclopropyl-4-methylsulfonylbenzenesulfonamide
SMILESCC(c1ccc(Cl)cc1)N(C1CC1)S(=O)(=O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C18H20ClNO4S2/c1-13(14-3-5-15(19)6-4-14)20(16-7-8-16)26(23,24)18-11-9-17(10-12-18)25(2,21)22/h3-6,9-13,16H,7-8H2,1-2H3
InChIKeyLCLJEUASXRJUBR-UHFFFAOYSA-N
MW413.95 g/mol
LogP3.66
Rot. Bonds6

About N-[1-(4-chlorophenyl)ethyl]-N-cyclopropyl-4-methylsulfonylbenzenesulfonamide

N-[1-(4-chlorophenyl)ethyl]-N-cyclopropyl-4-methylsulfonylbenzenesulfonamide (PubChem CID 47071942) has the molecular formula C18H20ClNO4S2 and a molecular weight of 413.95 g/mol. Its IUPAC name is N-[1-(4-chlorophenyl)ethyl]-N-cyclopropyl-4-methylsulfonylbenzenesulfonamide.

Molecular Properties

Compound NameN-[1-(4-chlorophenyl)ethyl]-N-cyclopropyl-4-methylsulfonylbenzenesulfonamide
PubChem CID47071942
Molecular FormulaC18H20ClNO4S2
Molecular Weight413.95 g/mol
Exact Mass413.05
IUPAC NameN-[1-(4-chlorophenyl)ethyl]-N-cyclopropyl-4-methylsulfonylbenzenesulfonamide
SMILESCC(c1ccc(Cl)cc1)N(C1CC1)S(=O)(=O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C18H20ClNO4S2/c1-13(14-3-5-15(19)6-4-14)20(16-7-8-16)26(23,24)18-11-9-17(10-12-18)25(2,21)22/h3-6,9-13,16H,7-8H2,1-2H3
InChIKeyLCLJEUASXRJUBR-UHFFFAOYSA-N
XLogP3.66
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.95
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(4-chlorophenyl)ethyl]-N-cyclopropyl-4-(2-methoxyethoxy)benzenesulfonamide
CID 47071943
N-cyclopropyl-N-[(1S)-1-cyclopropylethyl]-4-methylsulfonylbenzenesulfonamide
CID 38879150
N-[1-(4-chlorophenyl)ethyl]-N-methyl-4-methylsulfonylbenzamide
CID 47023702
4-chloro-N-[(4-methylsulfonylphenyl)methyl]-N-(oxan-4-yl)benzenesulfonamide
CID 71549300
2-[cyclopropyl(3-methylbutyl)amino]-1-(4-methylsulfonylphenyl)ethanol
CID 110898512
1-(4-methylsulfonylphenyl)ethanethiol
CID 43124121
N-cyclopropyl-N-(1-naphthalen-2-ylethyl)-2-nitrobenzenesulfonamide
CID 86707860
4-bromo-N-cyclopropyl-N-(1-cyclopropylethyl)benzenesulfonamide
CID 42956369
N-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(1-phenylethyl)benzenesulfonamide
CID 23970768
5-chloro-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]thiophene-2-sulfonamide
CID 55556486
4-chloro-N-methyl-N-piperidin-4-ylbenzenesulfonamide
CID 43606986
N-[(4-chlorophenyl)-(4-methylsulfonylphenyl)methyl]ethanamine
CID 43489004

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chlorophenyl)ethyl]-N-cyclopropyl-4-methylsulfonylbenzenesulfonamide?
The IUPAC name of N-[1-(4-chlorophenyl)ethyl]-N-cyclopropyl-4-methylsulfonylbenzenesulfonamide (CID 47071942) is N-[1-(4-chlorophenyl)ethyl]-N-cyclopropyl-4-methylsulfonylbenzenesulfonamide.
What is the SMILES notation for N-[1-(4-chlorophenyl)ethyl]-N-cyclopropyl-4-methylsulfonylbenzenesulfonamide?
The canonical SMILES for N-[1-(4-chlorophenyl)ethyl]-N-cyclopropyl-4-methylsulfonylbenzenesulfonamide is CC(c1ccc(Cl)cc1)N(C1CC1)S(=O)(=O)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of N-[1-(4-chlorophenyl)ethyl]-N-cyclopropyl-4-methylsulfonylbenzenesulfonamide?
The InChIKey is LCLJEUASXRJUBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNO4S2/c1-13(14-3-5-15(19)6-4-14)20(16-7-8-16)26(23,24)18-11-9-17(10-12-18)25(2,21)22/h3-6,9-13,16H,7-8H2,1-2H3.
What are the key properties of N-[1-(4-chlorophenyl)ethyl]-N-cyclopropyl-4-methylsulfonylbenzenesulfonamide?
N-[1-(4-chlorophenyl)ethyl]-N-cyclopropyl-4-methylsulfonylbenzenesulfonamide has a molecular weight of 413.95 g/mol, XLogP of 3.66, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-chlorophenyl)ethyl]-N-cyclopropyl-4-methylsulfonylbenzenesulfonamide is sourced from PubChem (CID 47071942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).