methyl 4-(azepan-1-yl)-3-[[4-[4-(1-methylpiperidin-4-yl)butyl]phenyl]sulfonylamino]benzoate

C30H43N3O4S — CID 137349318

IUPACmethyl 4-(azepan-1-yl)-3-[[4-[4-(1-methylpiperidin-4-yl)butyl]phenyl]sulfonylamino]benzoate
SMILESCOC(=O)c1ccc(N2CCCCCC2)c(NS(=O)(=O)c2ccc(CCCCC3CCN(C)CC3)cc2)c1
InChIInChI=1S/C30H43N3O4S/c1-32-21-17-25(18-22-32)10-6-5-9-24-11-14-27(15-12-24)38(35,36)31-28-23-26(30(34)37-2)13-16-29(28)33-19-7-3-4-8-20-33/h11-16,23,25,31H,3-10,17-22H2,1-2H3
InChIKeyHLBWOHTYZSIRPE-UHFFFAOYSA-N
MW541.76 g/mol
LogP5.71
Rot. Bonds10

About methyl 4-(azepan-1-yl)-3-[[4-[4-(1-methylpiperidin-4-yl)butyl]phenyl]sulfonylamino]benzoate

methyl 4-(azepan-1-yl)-3-[[4-[4-(1-methylpiperidin-4-yl)butyl]phenyl]sulfonylamino]benzoate (PubChem CID 137349318) has the molecular formula C30H43N3O4S and a molecular weight of 541.76 g/mol. Its IUPAC name is methyl 4-(azepan-1-yl)-3-[[4-[4-(1-methylpiperidin-4-yl)butyl]phenyl]sulfonylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-(azepan-1-yl)-3-[[4-[4-(1-methylpiperidin-4-yl)butyl]phenyl]sulfonylamino]benzoate
PubChem CID137349318
Molecular FormulaC30H43N3O4S
Molecular Weight541.76 g/mol
Exact Mass541.30
IUPAC Namemethyl 4-(azepan-1-yl)-3-[[4-[4-(1-methylpiperidin-4-yl)butyl]phenyl]sulfonylamino]benzoate
SMILESCOC(=O)c1ccc(N2CCCCCC2)c(NS(=O)(=O)c2ccc(CCCCC3CCN(C)CC3)cc2)c1
InChIInChI=1S/C30H43N3O4S/c1-32-21-17-25(18-22-32)10-6-5-9-24-11-14-27(15-12-24)38(35,36)31-28-23-26(30(34)37-2)13-16-29(28)33-19-7-3-4-8-20-33/h11-16,23,25,31H,3-10,17-22H2,1-2H3
InChIKeyHLBWOHTYZSIRPE-UHFFFAOYSA-N
XLogP5.71
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.76
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 4-(azepan-1-yl)-3-[[4-[4-(1-methylpiperidin-4-yl)butyl]phenyl]sulfonylamino]benzoate with MolForge

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Related Compounds

Methyl 4-(azepan-1-yl)-3-[(4-methoxyphenyl)sulfonylamino]benzoate
CID 4378076
1-(Toluene-4-sulfonyl)-piperidine-4-carboxylic acid (1-oxo-1,3-dihydro-isobenzofuran-5-yl)-amide
CID 648497
3-[4-(4-Methyl-piperazine-1-sulfonyl)-benzoylamino]-benzoic acid methyl ester
CID 655078
methyl 4-({N-benzyl-N-[(4-methylphenyl)sulfonyl]glycyl}amino)benzoate
CID 1315321
Methyl 4-[(3-{4-[(ethylamino)sulfonyl]phenyl}propanoyl)amino]benzoate
CID 2242819
Ethyl 4-(ethylamino)-3-[(2-methyl-5-morpholin-4-ylsulfonylbenzoyl)amino]benzoate
CID 2336193
Ethyl 3-{[(4-fluorophenyl)sulfonyl]amino}-4-morpholinobenzoate
CID 2818628
Ethyl 4-{4-[(3,5-dimethylpiperidin-1-yl)sulfonyl]benzamido}benzoate
CID 3381997
Methyl 4-[4-(benzenesulfonyl)piperazin-1-yl]-3-nitrobenzoate
CID 3597986
Methyl 4-[4-(mesitylsulfonyl)piperazino]-3-nitrobenzenecarboxylate
CID 5180144
[2-Oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 4-acetamidobenzoate
CID 24980324
Methyl 4-[[1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carbonyl]amino]benzoate
CID 26098180

Frequently Asked Questions

What is the IUPAC name of methyl 4-(azepan-1-yl)-3-[[4-[4-(1-methylpiperidin-4-yl)butyl]phenyl]sulfonylamino]benzoate?
The IUPAC name of methyl 4-(azepan-1-yl)-3-[[4-[4-(1-methylpiperidin-4-yl)butyl]phenyl]sulfonylamino]benzoate (CID 137349318) is methyl 4-(azepan-1-yl)-3-[[4-[4-(1-methylpiperidin-4-yl)butyl]phenyl]sulfonylamino]benzoate.
What is the SMILES notation for methyl 4-(azepan-1-yl)-3-[[4-[4-(1-methylpiperidin-4-yl)butyl]phenyl]sulfonylamino]benzoate?
The canonical SMILES for methyl 4-(azepan-1-yl)-3-[[4-[4-(1-methylpiperidin-4-yl)butyl]phenyl]sulfonylamino]benzoate is COC(=O)c1ccc(N2CCCCCC2)c(NS(=O)(=O)c2ccc(CCCCC3CCN(C)CC3)cc2)c1.
What is the InChIKey of methyl 4-(azepan-1-yl)-3-[[4-[4-(1-methylpiperidin-4-yl)butyl]phenyl]sulfonylamino]benzoate?
The InChIKey is HLBWOHTYZSIRPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43N3O4S/c1-32-21-17-25(18-22-32)10-6-5-9-24-11-14-27(15-12-24)38(35,36)31-28-23-26(30(34)37-2)13-16-29(28)33-19-7-3-4-8-20-33/h11-16,23,25,31H,3-10,17-22H2,1-2H3.
What are the key properties of methyl 4-(azepan-1-yl)-3-[[4-[4-(1-methylpiperidin-4-yl)butyl]phenyl]sulfonylamino]benzoate?
methyl 4-(azepan-1-yl)-3-[[4-[4-(1-methylpiperidin-4-yl)butyl]phenyl]sulfonylamino]benzoate has a molecular weight of 541.76 g/mol, XLogP of 5.71, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(azepan-1-yl)-3-[[4-[4-(1-methylpiperidin-4-yl)butyl]phenyl]sulfonylamino]benzoate is sourced from PubChem (CID 137349318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).