4-[2-(azepan-1-yl)-2-oxoethoxy]-3-methyl-N-(2-methylpropyl)benzenesulfonamide

C19H30N2O4S — CID 2221977

IUPAC4-[2-(azepan-1-yl)-2-oxoethoxy]-3-methyl-N-(2-methylpropyl)benzenesulfonamide
SMILESCc1cc(S(=O)(=O)NCC(C)C)ccc1OCC(=O)N1CCCCCC1
InChIInChI=1S/C19H30N2O4S/c1-15(2)13-20-26(23,24)17-8-9-18(16(3)12-17)25-14-19(22)21-10-6-4-5-7-11-21/h8-9,12,15,20H,4-7,10-11,13-14H2,1-3H3
InChIKeyCMVRNPRRGQKLDO-UHFFFAOYSA-N
MW382.53 g/mol
LogP2.71
Rot. Bonds7

About 4-[2-(azepan-1-yl)-2-oxoethoxy]-3-methyl-N-(2-methylpropyl)benzenesulfonamide

4-[2-(azepan-1-yl)-2-oxoethoxy]-3-methyl-N-(2-methylpropyl)benzenesulfonamide (PubChem CID 2221977) has the molecular formula C19H30N2O4S and a molecular weight of 382.53 g/mol. Its IUPAC name is 4-[2-(azepan-1-yl)-2-oxoethoxy]-3-methyl-N-(2-methylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[2-(azepan-1-yl)-2-oxoethoxy]-3-methyl-N-(2-methylpropyl)benzenesulfonamide
PubChem CID2221977
Molecular FormulaC19H30N2O4S
Molecular Weight382.53 g/mol
Exact Mass382.19
IUPAC Name4-[2-(azepan-1-yl)-2-oxoethoxy]-3-methyl-N-(2-methylpropyl)benzenesulfonamide
SMILESCc1cc(S(=O)(=O)NCC(C)C)ccc1OCC(=O)N1CCCCCC1
InChIInChI=1S/C19H30N2O4S/c1-15(2)13-20-26(23,24)17-8-9-18(16(3)12-17)25-14-19(22)21-10-6-4-5-7-11-21/h8-9,12,15,20H,4-7,10-11,13-14H2,1-3H3
InChIKeyCMVRNPRRGQKLDO-UHFFFAOYSA-N
XLogP2.71
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-N-(2-methylpropyl)-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]benzenesulfonamide
CID 2983724
4-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]-3-methyl-N-(2-methylpropyl)benzenesulfonamide
CID 126386981
2-(2-methyl-4-pyrrolidin-1-ylsulfonylphenoxy)-1-pyrrolidin-1-ylethanone
CID 3161694
4-(2-methoxyethoxy)-3-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 46457688
1-[2-[2-methyl-4-[(4-methylphenyl)sulfamoyl]phenoxy]acetyl]piperidine-4-carboxamide
CID 3897663
4-[2-(4-ethylpiperazin-1-yl)-2-oxoethoxy]-3-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 4002847
ethyl 1-[2-[2-methyl-4-(propylsulfamoyl)phenoxy]acetyl]piperidine-4-carboxylate
CID 8707727
N-(2,6-dichlorophenyl)-2-[2-methyl-4-(2-methylpropylsulfamoyl)phenoxy]acetamide
CID 5001110
4-[2-(4-benzylpiperazin-1-yl)-2-oxoethoxy]-3-chloro-N-(2-methylpropyl)benzenesulfonamide
CID 1007870
2-[2-methyl-4-(2-methylpropylsulfamoyl)phenoxy]-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]acetamide
CID 99968022
2-[2-methyl-4-(2-methylpropylsulfamoyl)phenoxy]-N-[1-(2,4,5-trimethylphenyl)ethyl]acetamide
CID 43906385
N-(2-methoxyethyl)-2-[2-methyl-4-(2-methylpropylsulfamoyl)phenoxy]acetamide
CID 126385177

Frequently Asked Questions

What is the IUPAC name of 4-[2-(azepan-1-yl)-2-oxoethoxy]-3-methyl-N-(2-methylpropyl)benzenesulfonamide?
The IUPAC name of 4-[2-(azepan-1-yl)-2-oxoethoxy]-3-methyl-N-(2-methylpropyl)benzenesulfonamide (CID 2221977) is 4-[2-(azepan-1-yl)-2-oxoethoxy]-3-methyl-N-(2-methylpropyl)benzenesulfonamide.
What is the SMILES notation for 4-[2-(azepan-1-yl)-2-oxoethoxy]-3-methyl-N-(2-methylpropyl)benzenesulfonamide?
The canonical SMILES for 4-[2-(azepan-1-yl)-2-oxoethoxy]-3-methyl-N-(2-methylpropyl)benzenesulfonamide is Cc1cc(S(=O)(=O)NCC(C)C)ccc1OCC(=O)N1CCCCCC1.
What is the InChIKey of 4-[2-(azepan-1-yl)-2-oxoethoxy]-3-methyl-N-(2-methylpropyl)benzenesulfonamide?
The InChIKey is CMVRNPRRGQKLDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O4S/c1-15(2)13-20-26(23,24)17-8-9-18(16(3)12-17)25-14-19(22)21-10-6-4-5-7-11-21/h8-9,12,15,20H,4-7,10-11,13-14H2,1-3H3.
What are the key properties of 4-[2-(azepan-1-yl)-2-oxoethoxy]-3-methyl-N-(2-methylpropyl)benzenesulfonamide?
4-[2-(azepan-1-yl)-2-oxoethoxy]-3-methyl-N-(2-methylpropyl)benzenesulfonamide has a molecular weight of 382.53 g/mol, XLogP of 2.71, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(azepan-1-yl)-2-oxoethoxy]-3-methyl-N-(2-methylpropyl)benzenesulfonamide is sourced from PubChem (CID 2221977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).