N-[(4-aminocyclohexyl)methyl]-2-[3-(benzylsulfonylamino)-2-oxoazepan-1-yl]acetamide

C22H34N4O4S — CID 22985418

IUPACN-[(4-aminocyclohexyl)methyl]-2-[3-(benzylsulfonylamino)-2-oxoazepan-1-yl]acetamide
SMILESNC1CCC(CNC(=O)CN2CCCCC(NS(=O)(=O)Cc3ccccc3)C2=O)CC1
InChIInChI=1S/C22H34N4O4S/c23-19-11-9-17(10-12-19)14-24-21(27)15-26-13-5-4-8-20(22(26)28)25-31(29,30)16-18-6-2-1-3-7-18/h1-3,6-7,17,19-20,25H,4-5,8-16,23H2,(H,24,27)
InChIKeyFQRSJLCZEVOLDK-UHFFFAOYSA-N
MW450.61 g/mol
LogP1.12
Rot. Bonds8

About N-[(4-aminocyclohexyl)methyl]-2-[3-(benzylsulfonylamino)-2-oxoazepan-1-yl]acetamide

N-[(4-aminocyclohexyl)methyl]-2-[3-(benzylsulfonylamino)-2-oxoazepan-1-yl]acetamide (PubChem CID 22985418) has the molecular formula C22H34N4O4S and a molecular weight of 450.61 g/mol. Its IUPAC name is N-[(4-aminocyclohexyl)methyl]-2-[3-(benzylsulfonylamino)-2-oxoazepan-1-yl]acetamide.

Molecular Properties

Compound NameN-[(4-aminocyclohexyl)methyl]-2-[3-(benzylsulfonylamino)-2-oxoazepan-1-yl]acetamide
PubChem CID22985418
Molecular FormulaC22H34N4O4S
Molecular Weight450.61 g/mol
Exact Mass450.23
IUPAC NameN-[(4-aminocyclohexyl)methyl]-2-[3-(benzylsulfonylamino)-2-oxoazepan-1-yl]acetamide
SMILESNC1CCC(CNC(=O)CN2CCCCC(NS(=O)(=O)Cc3ccccc3)C2=O)CC1
InChIInChI=1S/C22H34N4O4S/c23-19-11-9-17(10-12-19)14-24-21(27)15-26-13-5-4-8-20(22(26)28)25-31(29,30)16-18-6-2-1-3-7-18/h1-3,6-7,17,19-20,25H,4-5,8-16,23H2,(H,24,27)
InChIKeyFQRSJLCZEVOLDK-UHFFFAOYSA-N
XLogP1.12
TPSA121.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.61
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1-acetyl-2-amino-5,6-dihydro-4H-pyrimidin-5-yl)methyl]-2-[(3S)-3-[(3-fluorophenyl)methylsulfonylamino]-2-oxoazepan-1-yl]acetamide
CID 59048404
2-[2-oxo-3-(2-phenylethylsulfonylamino)piperidin-1-yl]acetic acid
CID 10688512
N-[5-(1-aminoethenylamino)-1-oxopentan-2-yl]-2-[3-(benzylsulfonylamino)-2-oxopiperidin-1-yl]acetamide
CID 54386503
2-[3-(benzylsulfonylamino)-2-oxopiperidin-1-yl]-N-[5-(diaminomethylideneamino)-1-hydroxypentan-2-yl]acetamide
CID 73195488
benzyl (NE)-N-[[3-[(2S)-2-[[2-[(3S)-3-(benzylsulfonylamino)-2-oxoazepan-1-yl]acetyl]amino]-3-hydroxypropyl]piperidin-1-yl]-(phenylmethoxycarbonylamino)methylidene]carbamate
CID 15431804
methyl 6-[(E)-N'-[2-[(3S)-3-(benzylsulfonylamino)-2-oxoazepan-1-yl]acetyl]oxycarbamimidoyl]pyridine-3-carboxylate
CID 59048411
N-(1-benzyl-2-oxopyrrolidin-3-yl)-1-phenylmethanesulfonamide
CID 47083121
N-[(3S)-1-benzyl-2-oxopyrrolidin-3-yl]-1-phenylmethanesulfonamide
CID 94799079
N-[5-[[amino(nitramido)methylidene]amino]-1-hydroxypentan-2-yl]-2-[3-(benzylsulfonylamino)-2-oxopiperidin-1-yl]acetamide
CID 54336620
benzyl N-[(4-aminocyclohexyl)methyl]carbamate
CID 59845659
N-[(4-carbamimidoylphenyl)methyl]-2-[3-(naphthalen-2-ylsulfonylamino)-2-oxoazepan-1-yl]acetamide
CID 22985412
2-(4-benzylpiperazin-1-yl)-N-(cyclohexylmethyl)acetamide
CID 31127901

Frequently Asked Questions

What is the IUPAC name of N-[(4-aminocyclohexyl)methyl]-2-[3-(benzylsulfonylamino)-2-oxoazepan-1-yl]acetamide?
The IUPAC name of N-[(4-aminocyclohexyl)methyl]-2-[3-(benzylsulfonylamino)-2-oxoazepan-1-yl]acetamide (CID 22985418) is N-[(4-aminocyclohexyl)methyl]-2-[3-(benzylsulfonylamino)-2-oxoazepan-1-yl]acetamide.
What is the SMILES notation for N-[(4-aminocyclohexyl)methyl]-2-[3-(benzylsulfonylamino)-2-oxoazepan-1-yl]acetamide?
The canonical SMILES for N-[(4-aminocyclohexyl)methyl]-2-[3-(benzylsulfonylamino)-2-oxoazepan-1-yl]acetamide is NC1CCC(CNC(=O)CN2CCCCC(NS(=O)(=O)Cc3ccccc3)C2=O)CC1.
What is the InChIKey of N-[(4-aminocyclohexyl)methyl]-2-[3-(benzylsulfonylamino)-2-oxoazepan-1-yl]acetamide?
The InChIKey is FQRSJLCZEVOLDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O4S/c23-19-11-9-17(10-12-19)14-24-21(27)15-26-13-5-4-8-20(22(26)28)25-31(29,30)16-18-6-2-1-3-7-18/h1-3,6-7,17,19-20,25H,4-5,8-16,23H2,(H,24,27).
What are the key properties of N-[(4-aminocyclohexyl)methyl]-2-[3-(benzylsulfonylamino)-2-oxoazepan-1-yl]acetamide?
N-[(4-aminocyclohexyl)methyl]-2-[3-(benzylsulfonylamino)-2-oxoazepan-1-yl]acetamide has a molecular weight of 450.61 g/mol, XLogP of 1.12, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-aminocyclohexyl)methyl]-2-[3-(benzylsulfonylamino)-2-oxoazepan-1-yl]acetamide is sourced from PubChem (CID 22985418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).