methyl N-[5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-4,4-dimethylpentyl]carbamate

C20H34N2O5S — CID 20706656

IUPACmethyl N-[5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-4,4-dimethylpentyl]carbamate
SMILESCOC(=O)NCCCC(C)(C)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C20H34N2O5S/c1-16(2)14-22(15-20(3,4)12-7-13-21-19(23)27-6)28(24,25)18-10-8-17(26-5)9-11-18/h8-11,16H,7,12-15H2,1-6H3,(H,21,23)
InChIKeyLPISURZQMVZQNO-UHFFFAOYSA-N
MW414.57 g/mol
LogP3.50
Rot. Bonds11

About methyl N-[5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-4,4-dimethylpentyl]carbamate

methyl N-[5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-4,4-dimethylpentyl]carbamate (PubChem CID 20706656) has the molecular formula C20H34N2O5S and a molecular weight of 414.57 g/mol. Its IUPAC name is methyl N-[5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-4,4-dimethylpentyl]carbamate.

Molecular Properties

Compound Namemethyl N-[5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-4,4-dimethylpentyl]carbamate
PubChem CID20706656
Molecular FormulaC20H34N2O5S
Molecular Weight414.57 g/mol
Exact Mass414.22
IUPAC Namemethyl N-[5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-4,4-dimethylpentyl]carbamate
SMILESCOC(=O)NCCCC(C)(C)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C20H34N2O5S/c1-16(2)14-22(15-20(3,4)12-7-13-21-19(23)27-6)28(24,25)18-10-8-17(26-5)9-11-18/h8-11,16H,7,12-15H2,1-6H3,(H,21,23)
InChIKeyLPISURZQMVZQNO-UHFFFAOYSA-N
XLogP3.50
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.57
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl N-[5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-4,4-dimethylpentyl]carbamate?
The IUPAC name of methyl N-[5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-4,4-dimethylpentyl]carbamate (CID 20706656) is methyl N-[5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-4,4-dimethylpentyl]carbamate.
What is the SMILES notation for methyl N-[5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-4,4-dimethylpentyl]carbamate?
The canonical SMILES for methyl N-[5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-4,4-dimethylpentyl]carbamate is COC(=O)NCCCC(C)(C)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1.
What is the InChIKey of methyl N-[5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-4,4-dimethylpentyl]carbamate?
The InChIKey is LPISURZQMVZQNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N2O5S/c1-16(2)14-22(15-20(3,4)12-7-13-21-19(23)27-6)28(24,25)18-10-8-17(26-5)9-11-18/h8-11,16H,7,12-15H2,1-6H3,(H,21,23).
What are the key properties of methyl N-[5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-4,4-dimethylpentyl]carbamate?
methyl N-[5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-4,4-dimethylpentyl]carbamate has a molecular weight of 414.57 g/mol, XLogP of 3.50, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-4,4-dimethylpentyl]carbamate is sourced from PubChem (CID 20706656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).