N-cyclobutyl-N-[(4S)-1-[2-[cyclopropyl(ethyl)amino]acetyl]azepan-4-yl]methanesulfonamide

C18H33N3O3S — CID 129333764

IUPACN-cyclobutyl-N-[(4S)-1-[2-[cyclopropyl(ethyl)amino]acetyl]azepan-4-yl]methanesulfonamide
SMILESCCN(CC(=O)N1CCC[C@H](N(C2CCC2)S(C)(=O)=O)CC1)C1CC1
InChIInChI=1S/C18H33N3O3S/c1-3-19(15-9-10-15)14-18(22)20-12-5-8-17(11-13-20)21(25(2,23)24)16-6-4-7-16/h15-17H,3-14H2,1-2H3/t17-/m0/s1
InChIKeyGEICMIFVCYVLSE-KRWDZBQOSA-N
MW371.55 g/mol
LogP1.67
Rot. Bonds7

About N-cyclobutyl-N-[(4S)-1-[2-[cyclopropyl(ethyl)amino]acetyl]azepan-4-yl]methanesulfonamide

N-cyclobutyl-N-[(4S)-1-[2-[cyclopropyl(ethyl)amino]acetyl]azepan-4-yl]methanesulfonamide (PubChem CID 129333764) has the molecular formula C18H33N3O3S and a molecular weight of 371.55 g/mol. Its IUPAC name is N-cyclobutyl-N-[(4S)-1-[2-[cyclopropyl(ethyl)amino]acetyl]azepan-4-yl]methanesulfonamide.

Molecular Properties

Compound NameN-cyclobutyl-N-[(4S)-1-[2-[cyclopropyl(ethyl)amino]acetyl]azepan-4-yl]methanesulfonamide
PubChem CID129333764
Molecular FormulaC18H33N3O3S
Molecular Weight371.55 g/mol
Exact Mass371.22
IUPAC NameN-cyclobutyl-N-[(4S)-1-[2-[cyclopropyl(ethyl)amino]acetyl]azepan-4-yl]methanesulfonamide
SMILESCCN(CC(=O)N1CCC[C@H](N(C2CCC2)S(C)(=O)=O)CC1)C1CC1
InChIInChI=1S/C18H33N3O3S/c1-3-19(15-9-10-15)14-18(22)20-12-5-8-17(11-13-20)21(25(2,23)24)16-6-4-7-16/h15-17H,3-14H2,1-2H3/t17-/m0/s1
InChIKeyGEICMIFVCYVLSE-KRWDZBQOSA-N
XLogP1.67
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.55
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-aminocyclohexyl)-ethylamino]-1-piperidin-1-ylethanone
CID 79115964
N-cyclopentyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)methanesulfonamide
CID 113148830
N-[2-(azepan-1-yl)-2-oxoethyl]-N-cyclopropylmethanesulfonamide
CID 113147930
2-[(4-aminocyclohexyl)-ethylamino]-1-(4-methylpiperidin-1-yl)ethanone
CID 79115346
N-[2-(azepan-1-yl)-2-oxoethyl]-N-cycloheptylmethanesulfonamide
CID 113153097
N-cyclobutyl-N-[(4R)-1-(cyclopent-3-ene-1-carbonyl)azepan-4-yl]methanesulfonamide
CID 129331617
N-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-N-cyclopentylmethanesulfonamide
CID 113148846
N-cyclopropyl-N-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]methanesulfonamide
CID 113147861
N-cyclohexyl-N-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]methanesulfonamide
CID 113149024
N-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-N-cyclopropylmethanesulfonamide
CID 113147863
2-[cyclopropyl-(2-oxo-2-piperidin-1-ylethyl)amino]acetic acid
CID 54945212
N-cycloheptyl-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]methanesulfonamide
CID 113153043

Frequently Asked Questions

What is the IUPAC name of N-cyclobutyl-N-[(4S)-1-[2-[cyclopropyl(ethyl)amino]acetyl]azepan-4-yl]methanesulfonamide?
The IUPAC name of N-cyclobutyl-N-[(4S)-1-[2-[cyclopropyl(ethyl)amino]acetyl]azepan-4-yl]methanesulfonamide (CID 129333764) is N-cyclobutyl-N-[(4S)-1-[2-[cyclopropyl(ethyl)amino]acetyl]azepan-4-yl]methanesulfonamide.
What is the SMILES notation for N-cyclobutyl-N-[(4S)-1-[2-[cyclopropyl(ethyl)amino]acetyl]azepan-4-yl]methanesulfonamide?
The canonical SMILES for N-cyclobutyl-N-[(4S)-1-[2-[cyclopropyl(ethyl)amino]acetyl]azepan-4-yl]methanesulfonamide is CCN(CC(=O)N1CCC[C@H](N(C2CCC2)S(C)(=O)=O)CC1)C1CC1.
What is the InChIKey of N-cyclobutyl-N-[(4S)-1-[2-[cyclopropyl(ethyl)amino]acetyl]azepan-4-yl]methanesulfonamide?
The InChIKey is GEICMIFVCYVLSE-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H33N3O3S/c1-3-19(15-9-10-15)14-18(22)20-12-5-8-17(11-13-20)21(25(2,23)24)16-6-4-7-16/h15-17H,3-14H2,1-2H3/t17-/m0/s1.
What are the key properties of N-cyclobutyl-N-[(4S)-1-[2-[cyclopropyl(ethyl)amino]acetyl]azepan-4-yl]methanesulfonamide?
N-cyclobutyl-N-[(4S)-1-[2-[cyclopropyl(ethyl)amino]acetyl]azepan-4-yl]methanesulfonamide has a molecular weight of 371.55 g/mol, XLogP of 1.67, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclobutyl-N-[(4S)-1-[2-[cyclopropyl(ethyl)amino]acetyl]azepan-4-yl]methanesulfonamide is sourced from PubChem (CID 129333764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).