[2,6-di(propan-2-yl)phenyl] N-[4-(3-methoxyphenyl)sulfonyl-1-phenylpiperidine-4-carbonyl]sulfamate

C31H38N2O7S2 — CID 59709054

IUPAC[2,6-di(propan-2-yl)phenyl] N-[4-(3-methoxyphenyl)sulfonyl-1-phenylpiperidine-4-carbonyl]sulfamate
SMILESCOc1cccc(S(=O)(=O)C2(C(=O)NS(=O)(=O)Oc3c(C(C)C)cccc3C(C)C)CCN(c3ccccc3)CC2)c1
InChIInChI=1S/C31H38N2O7S2/c1-22(2)27-15-10-16-28(23(3)4)29(27)40-42(37,38)32-30(34)31(41(35,36)26-14-9-13-25(21-26)39-5)17-19-33(20-18-31)24-11-7-6-8-12-24/h6-16,21-23H,17-20H2,1-5H3,(H,32,34)
InChIKeyCXSIAHVZZNKIGR-UHFFFAOYSA-N
MW614.79 g/mol
LogP5.19
Rot. Bonds10

About [2,6-di(propan-2-yl)phenyl] N-[4-(3-methoxyphenyl)sulfonyl-1-phenylpiperidine-4-carbonyl]sulfamate

[2,6-di(propan-2-yl)phenyl] N-[4-(3-methoxyphenyl)sulfonyl-1-phenylpiperidine-4-carbonyl]sulfamate (PubChem CID 59709054) has the molecular formula C31H38N2O7S2 and a molecular weight of 614.79 g/mol. Its IUPAC name is [2,6-di(propan-2-yl)phenyl] N-[4-(3-methoxyphenyl)sulfonyl-1-phenylpiperidine-4-carbonyl]sulfamate.

Molecular Properties

Compound Name[2,6-di(propan-2-yl)phenyl] N-[4-(3-methoxyphenyl)sulfonyl-1-phenylpiperidine-4-carbonyl]sulfamate
PubChem CID59709054
Molecular FormulaC31H38N2O7S2
Molecular Weight614.79 g/mol
Exact Mass614.21
IUPAC Name[2,6-di(propan-2-yl)phenyl] N-[4-(3-methoxyphenyl)sulfonyl-1-phenylpiperidine-4-carbonyl]sulfamate
SMILESCOc1cccc(S(=O)(=O)C2(C(=O)NS(=O)(=O)Oc3c(C(C)C)cccc3C(C)C)CCN(c3ccccc3)CC2)c1
InChIInChI=1S/C31H38N2O7S2/c1-22(2)27-15-10-16-28(23(3)4)29(27)40-42(37,38)32-30(34)31(41(35,36)26-14-9-13-25(21-26)39-5)17-19-33(20-18-31)24-11-7-6-8-12-24/h6-16,21-23H,17-20H2,1-5H3,(H,32,34)
InChIKeyCXSIAHVZZNKIGR-UHFFFAOYSA-N
XLogP5.19
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.79
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

CID 172700372
CID 172700372
[2,6-di(propan-2-yl)phenyl] N-[4-[3-(3-hydroxypropoxy)phenyl]-1-pyrimidin-2-ylpiperidine-4-carbonyl]sulfamate
CID 46202247
N-hydroxy-3-[4-(4-methoxyphenoxy)phenyl]sulfonyl-8-phenyl-8-azaspiro[4.5]decane-3-carboxamide
CID 72948809
1-[3-[1-(benzenesulfonyl)cyclobutyl]propyl]-4-(3-methoxyphenyl)piperazine
CID 21048741
8-(3-methoxyphenyl)sulfonyl-N-(2-methyl-6-propan-2-ylphenyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide
CID 4997900
2-[N-(benzenesulfonyl)-3-methoxyanilino]-N-[1-(4-pyrrolidin-1-ylphenyl)ethyl]acetamide
CID 43892446
tert-butyl 4-(hydroxycarbamoyl)-4-(3-phenoxyphenyl)sulfonylpiperidine-1-carboxylate
CID 22985992
4,4-difluoro-1-(3-methoxyphenyl)piperidine
CID 117007784
1-(3-methoxyphenyl)azepane
CID 57276431
methyl 1-phenyl-4-(propan-2-ylamino)piperidine-4-carboxylate
CID 106820599
1,3-dimethoxybenzene;ethane;1-methyl-4-phenylpiperazine
CID 171522133
N-hydroxy-1,3-dimethyl-5-(3-phenoxyphenyl)sulfonyl-1,3-diazinane-5-carboxamide
CID 22985853

Frequently Asked Questions

What is the IUPAC name of [2,6-di(propan-2-yl)phenyl] N-[4-(3-methoxyphenyl)sulfonyl-1-phenylpiperidine-4-carbonyl]sulfamate?
The IUPAC name of [2,6-di(propan-2-yl)phenyl] N-[4-(3-methoxyphenyl)sulfonyl-1-phenylpiperidine-4-carbonyl]sulfamate (CID 59709054) is [2,6-di(propan-2-yl)phenyl] N-[4-(3-methoxyphenyl)sulfonyl-1-phenylpiperidine-4-carbonyl]sulfamate.
What is the SMILES notation for [2,6-di(propan-2-yl)phenyl] N-[4-(3-methoxyphenyl)sulfonyl-1-phenylpiperidine-4-carbonyl]sulfamate?
The canonical SMILES for [2,6-di(propan-2-yl)phenyl] N-[4-(3-methoxyphenyl)sulfonyl-1-phenylpiperidine-4-carbonyl]sulfamate is COc1cccc(S(=O)(=O)C2(C(=O)NS(=O)(=O)Oc3c(C(C)C)cccc3C(C)C)CCN(c3ccccc3)CC2)c1.
What is the InChIKey of [2,6-di(propan-2-yl)phenyl] N-[4-(3-methoxyphenyl)sulfonyl-1-phenylpiperidine-4-carbonyl]sulfamate?
The InChIKey is CXSIAHVZZNKIGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N2O7S2/c1-22(2)27-15-10-16-28(23(3)4)29(27)40-42(37,38)32-30(34)31(41(35,36)26-14-9-13-25(21-26)39-5)17-19-33(20-18-31)24-11-7-6-8-12-24/h6-16,21-23H,17-20H2,1-5H3,(H,32,34).
What are the key properties of [2,6-di(propan-2-yl)phenyl] N-[4-(3-methoxyphenyl)sulfonyl-1-phenylpiperidine-4-carbonyl]sulfamate?
[2,6-di(propan-2-yl)phenyl] N-[4-(3-methoxyphenyl)sulfonyl-1-phenylpiperidine-4-carbonyl]sulfamate has a molecular weight of 614.79 g/mol, XLogP of 5.19, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-di(propan-2-yl)phenyl] N-[4-(3-methoxyphenyl)sulfonyl-1-phenylpiperidine-4-carbonyl]sulfamate is sourced from PubChem (CID 59709054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).