N-cyclopropyl-3-(hydroxymethyl)-2-methyl-N-(3-methylbutyl)benzenesulfonamide

C16H25NO3S — CID 79014594

IUPACN-cyclopropyl-3-(hydroxymethyl)-2-methyl-N-(3-methylbutyl)benzenesulfonamide
SMILESCc1c(CO)cccc1S(=O)(=O)N(CCC(C)C)C1CC1
InChIInChI=1S/C16H25NO3S/c1-12(2)9-10-17(15-7-8-15)21(19,20)16-6-4-5-14(11-18)13(16)3/h4-6,12,15,18H,7-11H2,1-3H3
InChIKeyRRJHBEBWETWRDH-UHFFFAOYSA-N
MW311.45 g/mol
LogP2.69
Rot. Bonds7

About N-cyclopropyl-3-(hydroxymethyl)-2-methyl-N-(3-methylbutyl)benzenesulfonamide

N-cyclopropyl-3-(hydroxymethyl)-2-methyl-N-(3-methylbutyl)benzenesulfonamide (PubChem CID 79014594) has the molecular formula C16H25NO3S and a molecular weight of 311.45 g/mol. Its IUPAC name is N-cyclopropyl-3-(hydroxymethyl)-2-methyl-N-(3-methylbutyl)benzenesulfonamide.

Molecular Properties

Compound NameN-cyclopropyl-3-(hydroxymethyl)-2-methyl-N-(3-methylbutyl)benzenesulfonamide
PubChem CID79014594
Molecular FormulaC16H25NO3S
Molecular Weight311.45 g/mol
Exact Mass311.16
IUPAC NameN-cyclopropyl-3-(hydroxymethyl)-2-methyl-N-(3-methylbutyl)benzenesulfonamide
SMILESCc1c(CO)cccc1S(=O)(=O)N(CCC(C)C)C1CC1
InChIInChI=1S/C16H25NO3S/c1-12(2)9-10-17(15-7-8-15)21(19,20)16-6-4-5-14(11-18)13(16)3/h4-6,12,15,18H,7-11H2,1-3H3
InChIKeyRRJHBEBWETWRDH-UHFFFAOYSA-N
XLogP2.69
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-3-(hydroxymethyl)-2-methyl-N-(3-methylbutyl)benzenesulfonamide?
The IUPAC name of N-cyclopropyl-3-(hydroxymethyl)-2-methyl-N-(3-methylbutyl)benzenesulfonamide (CID 79014594) is N-cyclopropyl-3-(hydroxymethyl)-2-methyl-N-(3-methylbutyl)benzenesulfonamide.
What is the SMILES notation for N-cyclopropyl-3-(hydroxymethyl)-2-methyl-N-(3-methylbutyl)benzenesulfonamide?
The canonical SMILES for N-cyclopropyl-3-(hydroxymethyl)-2-methyl-N-(3-methylbutyl)benzenesulfonamide is Cc1c(CO)cccc1S(=O)(=O)N(CCC(C)C)C1CC1.
What is the InChIKey of N-cyclopropyl-3-(hydroxymethyl)-2-methyl-N-(3-methylbutyl)benzenesulfonamide?
The InChIKey is RRJHBEBWETWRDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3S/c1-12(2)9-10-17(15-7-8-15)21(19,20)16-6-4-5-14(11-18)13(16)3/h4-6,12,15,18H,7-11H2,1-3H3.
What are the key properties of N-cyclopropyl-3-(hydroxymethyl)-2-methyl-N-(3-methylbutyl)benzenesulfonamide?
N-cyclopropyl-3-(hydroxymethyl)-2-methyl-N-(3-methylbutyl)benzenesulfonamide has a molecular weight of 311.45 g/mol, XLogP of 2.69, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-3-(hydroxymethyl)-2-methyl-N-(3-methylbutyl)benzenesulfonamide is sourced from PubChem (CID 79014594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).