(4-tert-butylphenyl) N-(3-methyl-1-phenylbutyl)sulfamate

C21H29NO3S — CID 102131713

IUPAC(4-tert-butylphenyl) N-(3-methyl-1-phenylbutyl)sulfamate
SMILESCC(C)CC(NS(=O)(=O)Oc1ccc(C(C)(C)C)cc1)c1ccccc1
InChIInChI=1S/C21H29NO3S/c1-16(2)15-20(17-9-7-6-8-10-17)22-26(23,24)25-19-13-11-18(12-14-19)21(3,4)5/h6-14,16,20,22H,15H2,1-5H3
InChIKeyHKTFDESEXHNQSI-UHFFFAOYSA-N
MW375.53 g/mol
LogP4.98
Rot. Bonds7

About (4-tert-butylphenyl) N-(3-methyl-1-phenylbutyl)sulfamate

(4-tert-butylphenyl) N-(3-methyl-1-phenylbutyl)sulfamate (PubChem CID 102131713) has the molecular formula C21H29NO3S and a molecular weight of 375.53 g/mol. Its IUPAC name is (4-tert-butylphenyl) N-(3-methyl-1-phenylbutyl)sulfamate.

Molecular Properties

Compound Name(4-tert-butylphenyl) N-(3-methyl-1-phenylbutyl)sulfamate
PubChem CID102131713
Molecular FormulaC21H29NO3S
Molecular Weight375.53 g/mol
Exact Mass375.19
IUPAC Name(4-tert-butylphenyl) N-(3-methyl-1-phenylbutyl)sulfamate
SMILESCC(C)CC(NS(=O)(=O)Oc1ccc(C(C)(C)C)cc1)c1ccccc1
InChIInChI=1S/C21H29NO3S/c1-16(2)15-20(17-9-7-6-8-10-17)22-26(23,24)25-19-13-11-18(12-14-19)21(3,4)5/h6-14,16,20,22H,15H2,1-5H3
InChIKeyHKTFDESEXHNQSI-UHFFFAOYSA-N
XLogP4.98
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.53
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl) N-(3-methyl-1-phenylbutyl)sulfamate?
The IUPAC name of (4-tert-butylphenyl) N-(3-methyl-1-phenylbutyl)sulfamate (CID 102131713) is (4-tert-butylphenyl) N-(3-methyl-1-phenylbutyl)sulfamate.
What is the SMILES notation for (4-tert-butylphenyl) N-(3-methyl-1-phenylbutyl)sulfamate?
The canonical SMILES for (4-tert-butylphenyl) N-(3-methyl-1-phenylbutyl)sulfamate is CC(C)CC(NS(=O)(=O)Oc1ccc(C(C)(C)C)cc1)c1ccccc1.
What is the InChIKey of (4-tert-butylphenyl) N-(3-methyl-1-phenylbutyl)sulfamate?
The InChIKey is HKTFDESEXHNQSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO3S/c1-16(2)15-20(17-9-7-6-8-10-17)22-26(23,24)25-19-13-11-18(12-14-19)21(3,4)5/h6-14,16,20,22H,15H2,1-5H3.
What are the key properties of (4-tert-butylphenyl) N-(3-methyl-1-phenylbutyl)sulfamate?
(4-tert-butylphenyl) N-(3-methyl-1-phenylbutyl)sulfamate has a molecular weight of 375.53 g/mol, XLogP of 4.98, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl) N-(3-methyl-1-phenylbutyl)sulfamate is sourced from PubChem (CID 102131713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).