methyl N-[4-[3-(azepane-1-carbonyl)piperidin-1-yl]sulfonylphenyl]carbamate

C20H29N3O5S — CID 2936379

IUPACmethyl N-[4-[3-(azepane-1-carbonyl)piperidin-1-yl]sulfonylphenyl]carbamate
SMILESCOC(=O)Nc1ccc(S(=O)(=O)N2CCCC(C(=O)N3CCCCCC3)C2)cc1
InChIInChI=1S/C20H29N3O5S/c1-28-20(25)21-17-8-10-18(11-9-17)29(26,27)23-14-6-7-16(15-23)19(24)22-12-4-2-3-5-13-22/h8-11,16H,2-7,12-15H2,1H3,(H,21,25)
InChIKeySRSGGEUKDCOFHK-UHFFFAOYSA-N
MW423.54 g/mol
LogP2.67
Rot. Bonds4

About methyl N-[4-[3-(azepane-1-carbonyl)piperidin-1-yl]sulfonylphenyl]carbamate

methyl N-[4-[3-(azepane-1-carbonyl)piperidin-1-yl]sulfonylphenyl]carbamate (PubChem CID 2936379) has the molecular formula C20H29N3O5S and a molecular weight of 423.54 g/mol. Its IUPAC name is methyl N-[4-[3-(azepane-1-carbonyl)piperidin-1-yl]sulfonylphenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[3-(azepane-1-carbonyl)piperidin-1-yl]sulfonylphenyl]carbamate
PubChem CID2936379
Molecular FormulaC20H29N3O5S
Molecular Weight423.54 g/mol
Exact Mass423.18
IUPAC Namemethyl N-[4-[3-(azepane-1-carbonyl)piperidin-1-yl]sulfonylphenyl]carbamate
SMILESCOC(=O)Nc1ccc(S(=O)(=O)N2CCCC(C(=O)N3CCCCCC3)C2)cc1
InChIInChI=1S/C20H29N3O5S/c1-28-20(25)21-17-8-10-18(11-9-17)29(26,27)23-14-6-7-16(15-23)19(24)22-12-4-2-3-5-13-22/h8-11,16H,2-7,12-15H2,1H3,(H,21,25)
InChIKeySRSGGEUKDCOFHK-UHFFFAOYSA-N
XLogP2.67
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-{[4-(Acetylamino)phenyl]sulfonyl}piperidine-3-carboxylic acid
CID 2770164
Ethyl 1-{[4-(acetylamino)phenyl]sulfonyl}piperidine-3-carboxylate
CID 2905048
N-[4-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]sulfonylphenyl]acetamide
CID 1151669
N-(4-((4-(Cyclopentanecarbonyl)piperazin-1-yl)sulfonyl)phenyl)acrylamide
CID 52938669
Methyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate
CID 56954217
Ethyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate
CID 56954942
Methyl 4-[4-(azepan-1-ylsulfonyl)anilino]-4-oxobutanoate
CID 650944
N-[4-(Azepane-1-sulfonyl)-phenyl]-2-(3-methyl-piperidin-1-yl)-acetamide
CID 652694
2-Azepan-1-yl-N-[4-(4-methyl-piperidine-1-sulfonyl)-phenyl]-acetamide
CID 1152679
Methyl (4-((4-methylpiperidin-1-yl)sulfonyl)phenyl)carbamate
CID 2927741
Methyl (4-((3-(2,6-dimethylmorpholine-4-carbonyl)piperidin-1-yl)sulfonyl)phenyl)carbamate
CID 2936374
N-(2-fluorophenyl)-1-(phenylsulfonyl)-3-piperidinecarboxamide
CID 2990599

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[3-(azepane-1-carbonyl)piperidin-1-yl]sulfonylphenyl]carbamate?
The IUPAC name of methyl N-[4-[3-(azepane-1-carbonyl)piperidin-1-yl]sulfonylphenyl]carbamate (CID 2936379) is methyl N-[4-[3-(azepane-1-carbonyl)piperidin-1-yl]sulfonylphenyl]carbamate.
What is the SMILES notation for methyl N-[4-[3-(azepane-1-carbonyl)piperidin-1-yl]sulfonylphenyl]carbamate?
The canonical SMILES for methyl N-[4-[3-(azepane-1-carbonyl)piperidin-1-yl]sulfonylphenyl]carbamate is COC(=O)Nc1ccc(S(=O)(=O)N2CCCC(C(=O)N3CCCCCC3)C2)cc1.
What is the InChIKey of methyl N-[4-[3-(azepane-1-carbonyl)piperidin-1-yl]sulfonylphenyl]carbamate?
The InChIKey is SRSGGEUKDCOFHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O5S/c1-28-20(25)21-17-8-10-18(11-9-17)29(26,27)23-14-6-7-16(15-23)19(24)22-12-4-2-3-5-13-22/h8-11,16H,2-7,12-15H2,1H3,(H,21,25).
What are the key properties of methyl N-[4-[3-(azepane-1-carbonyl)piperidin-1-yl]sulfonylphenyl]carbamate?
methyl N-[4-[3-(azepane-1-carbonyl)piperidin-1-yl]sulfonylphenyl]carbamate has a molecular weight of 423.54 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[3-(azepane-1-carbonyl)piperidin-1-yl]sulfonylphenyl]carbamate is sourced from PubChem (CID 2936379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).