methyl 1-[[3-(azepan-1-ylsulfonyl)-4-methoxybenzoyl]amino]cyclopentane-1-carboxylate

C21H30N2O6S — CID 55561416

IUPACmethyl 1-[[3-(azepan-1-ylsulfonyl)-4-methoxybenzoyl]amino]cyclopentane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)c2ccc(OC)c(S(=O)(=O)N3CCCCCC3)c2)CCCC1
InChIInChI=1S/C21H30N2O6S/c1-28-17-10-9-16(19(24)22-21(20(25)29-2)11-5-6-12-21)15-18(17)30(26,27)23-13-7-3-4-8-14-23/h9-10,15H,3-8,11-14H2,1-2H3,(H,22,24)
InChIKeyOLTKKYWDTWEYET-UHFFFAOYSA-N
MW438.55 g/mol
LogP2.48
Rot. Bonds6

About methyl 1-[[3-(azepan-1-ylsulfonyl)-4-methoxybenzoyl]amino]cyclopentane-1-carboxylate

methyl 1-[[3-(azepan-1-ylsulfonyl)-4-methoxybenzoyl]amino]cyclopentane-1-carboxylate (PubChem CID 55561416) has the molecular formula C21H30N2O6S and a molecular weight of 438.55 g/mol. Its IUPAC name is methyl 1-[[3-(azepan-1-ylsulfonyl)-4-methoxybenzoyl]amino]cyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[3-(azepan-1-ylsulfonyl)-4-methoxybenzoyl]amino]cyclopentane-1-carboxylate
PubChem CID55561416
Molecular FormulaC21H30N2O6S
Molecular Weight438.55 g/mol
Exact Mass438.18
IUPAC Namemethyl 1-[[3-(azepan-1-ylsulfonyl)-4-methoxybenzoyl]amino]cyclopentane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)c2ccc(OC)c(S(=O)(=O)N3CCCCCC3)c2)CCCC1
InChIInChI=1S/C21H30N2O6S/c1-28-17-10-9-16(19(24)22-21(20(25)29-2)11-5-6-12-21)15-18(17)30(26,27)23-13-7-3-4-8-14-23/h9-10,15H,3-8,11-14H2,1-2H3,(H,22,24)
InChIKeyOLTKKYWDTWEYET-UHFFFAOYSA-N
XLogP2.48
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 1-[[3-(azepan-1-ylsulfonyl)-4-methoxybenzoyl]amino]cyclopentane-1-carboxylate with MolForge

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Related Compounds

3-(azepan-1-ylsulfonyl)-N,4-dimethoxybenzamide
CID 33100558
N,4-dimethoxy-3-pyrrolidin-1-ylsulfonylbenzamide
CID 27745107
4-methoxy-N'-(4-methylbenzoyl)-3-pyrrolidin-1-ylsulfonylbenzohydrazide
CID 2552270
1-(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 39382905
3-(azepan-1-ylsulfonyl)-4-methoxy-N-(2-methylbutan-2-yl)benzamide
CID 26880737
N-(4-acetylphenyl)-3-(azepan-1-ylsulfonyl)-4-methoxybenzamide
CID 17434438
N-(4-iodophenyl)-4-methoxy-3-piperidin-1-ylsulfonylbenzamide
CID 18892179
N-(3-hydroxypropyl)-4-methoxy-3-piperidin-1-ylsulfonylbenzamide
CID 18892154
N-(1-amino-2-methylpropan-2-yl)-3-(azepan-1-ylsulfonyl)-4-methoxybenzamide
CID 119522835
3,4-dimethoxy-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)benzamide
CID 26174301
3-(azepan-1-ylsulfonyl)-N-[2-(ethylamino)-2-oxoethyl]-4-methoxybenzamide
CID 18145727
N-(4-chloro-2,5-dimethoxyphenyl)-4-methoxy-3-piperidin-1-ylsulfonylbenzamide
CID 18892263

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[3-(azepan-1-ylsulfonyl)-4-methoxybenzoyl]amino]cyclopentane-1-carboxylate?
The IUPAC name of methyl 1-[[3-(azepan-1-ylsulfonyl)-4-methoxybenzoyl]amino]cyclopentane-1-carboxylate (CID 55561416) is methyl 1-[[3-(azepan-1-ylsulfonyl)-4-methoxybenzoyl]amino]cyclopentane-1-carboxylate.
What is the SMILES notation for methyl 1-[[3-(azepan-1-ylsulfonyl)-4-methoxybenzoyl]amino]cyclopentane-1-carboxylate?
The canonical SMILES for methyl 1-[[3-(azepan-1-ylsulfonyl)-4-methoxybenzoyl]amino]cyclopentane-1-carboxylate is COC(=O)C1(NC(=O)c2ccc(OC)c(S(=O)(=O)N3CCCCCC3)c2)CCCC1.
What is the InChIKey of methyl 1-[[3-(azepan-1-ylsulfonyl)-4-methoxybenzoyl]amino]cyclopentane-1-carboxylate?
The InChIKey is OLTKKYWDTWEYET-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O6S/c1-28-17-10-9-16(19(24)22-21(20(25)29-2)11-5-6-12-21)15-18(17)30(26,27)23-13-7-3-4-8-14-23/h9-10,15H,3-8,11-14H2,1-2H3,(H,22,24).
What are the key properties of methyl 1-[[3-(azepan-1-ylsulfonyl)-4-methoxybenzoyl]amino]cyclopentane-1-carboxylate?
methyl 1-[[3-(azepan-1-ylsulfonyl)-4-methoxybenzoyl]amino]cyclopentane-1-carboxylate has a molecular weight of 438.55 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[3-(azepan-1-ylsulfonyl)-4-methoxybenzoyl]amino]cyclopentane-1-carboxylate is sourced from PubChem (CID 55561416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).