N-cyclopropyl-2-fluoro-5-(hydroxymethyl)-N-(3-methylbutyl)benzenesulfonamide

C15H22FNO3S — CID 79014588

IUPACN-cyclopropyl-2-fluoro-5-(hydroxymethyl)-N-(3-methylbutyl)benzenesulfonamide
SMILESCC(C)CCN(C1CC1)S(=O)(=O)c1cc(CO)ccc1F
InChIInChI=1S/C15H22FNO3S/c1-11(2)7-8-17(13-4-5-13)21(19,20)15-9-12(10-18)3-6-14(15)16/h3,6,9,11,13,18H,4-5,7-8,10H2,1-2H3
InChIKeyGTNXKRPGOWPQBY-UHFFFAOYSA-N
MW315.41 g/mol
LogP2.52
Rot. Bonds7

About N-cyclopropyl-2-fluoro-5-(hydroxymethyl)-N-(3-methylbutyl)benzenesulfonamide

N-cyclopropyl-2-fluoro-5-(hydroxymethyl)-N-(3-methylbutyl)benzenesulfonamide (PubChem CID 79014588) has the molecular formula C15H22FNO3S and a molecular weight of 315.41 g/mol. Its IUPAC name is N-cyclopropyl-2-fluoro-5-(hydroxymethyl)-N-(3-methylbutyl)benzenesulfonamide.

Molecular Properties

Compound NameN-cyclopropyl-2-fluoro-5-(hydroxymethyl)-N-(3-methylbutyl)benzenesulfonamide
PubChem CID79014588
Molecular FormulaC15H22FNO3S
Molecular Weight315.41 g/mol
Exact Mass315.13
IUPAC NameN-cyclopropyl-2-fluoro-5-(hydroxymethyl)-N-(3-methylbutyl)benzenesulfonamide
SMILESCC(C)CCN(C1CC1)S(=O)(=O)c1cc(CO)ccc1F
InChIInChI=1S/C15H22FNO3S/c1-11(2)7-8-17(13-4-5-13)21(19,20)15-9-12(10-18)3-6-14(15)16/h3,6,9,11,13,18H,4-5,7-8,10H2,1-2H3
InChIKeyGTNXKRPGOWPQBY-UHFFFAOYSA-N
XLogP2.52
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-cyclopropyl-2-fluoro-4-(hydroxymethyl)-N-(2-methylpropyl)benzenesulfonamide
CID 79187802
N-butyl-N-cyclopropyl-2-fluoro-4-(hydroxymethyl)benzenesulfonamide
CID 79186883
N-cyclopropyl-2-fluoro-N-(2-hydroxyethyl)-5-methylbenzenesulfonamide
CID 43577516
N-cyclopropyl-2,5-difluoro-N-(2-hydroxyethyl)benzenesulfonamide
CID 43577623
N-cyclopropyl-5-(hydroxymethyl)-2-methyl-N-(3-methylbutyl)furan-3-sulfonamide
CID 79014602
N-cyclopropyl-3-(hydroxymethyl)-2-methyl-N-(3-methylbutyl)benzenesulfonamide
CID 79014594
2-fluoro-5-(hydroxymethyl)-N-(3-methylbutyl)benzenesulfonamide
CID 114132457
N-cyclopropyl-2-fluoro-N-(2-hydroxyethyl)benzenesulfonamide
CID 43577535
5-amino-N-cyclopropyl-2-fluoro-3-methyl-N-(3-methylbutyl)benzenesulfonamide
CID 80628244
N-cyclobutyl-2,5-difluoro-N-(2-hydroxyethyl)benzenesulfonamide
CID 102675891
5-amino-N-cyclopropyl-2-methyl-N-(3-methylbutyl)benzenesulfonamide
CID 61112746
N-(2-aminoethyl)-N-cyclopropyl-2-fluoro-5-methylsulfonylbenzenesulfonamide
CID 61350717

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-fluoro-5-(hydroxymethyl)-N-(3-methylbutyl)benzenesulfonamide?
The IUPAC name of N-cyclopropyl-2-fluoro-5-(hydroxymethyl)-N-(3-methylbutyl)benzenesulfonamide (CID 79014588) is N-cyclopropyl-2-fluoro-5-(hydroxymethyl)-N-(3-methylbutyl)benzenesulfonamide.
What is the SMILES notation for N-cyclopropyl-2-fluoro-5-(hydroxymethyl)-N-(3-methylbutyl)benzenesulfonamide?
The canonical SMILES for N-cyclopropyl-2-fluoro-5-(hydroxymethyl)-N-(3-methylbutyl)benzenesulfonamide is CC(C)CCN(C1CC1)S(=O)(=O)c1cc(CO)ccc1F.
What is the InChIKey of N-cyclopropyl-2-fluoro-5-(hydroxymethyl)-N-(3-methylbutyl)benzenesulfonamide?
The InChIKey is GTNXKRPGOWPQBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FNO3S/c1-11(2)7-8-17(13-4-5-13)21(19,20)15-9-12(10-18)3-6-14(15)16/h3,6,9,11,13,18H,4-5,7-8,10H2,1-2H3.
What are the key properties of N-cyclopropyl-2-fluoro-5-(hydroxymethyl)-N-(3-methylbutyl)benzenesulfonamide?
N-cyclopropyl-2-fluoro-5-(hydroxymethyl)-N-(3-methylbutyl)benzenesulfonamide has a molecular weight of 315.41 g/mol, XLogP of 2.52, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-fluoro-5-(hydroxymethyl)-N-(3-methylbutyl)benzenesulfonamide is sourced from PubChem (CID 79014588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).