3-fluoro-5-(hydroxymethyl)-2-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide

C14H21FN2O3S — CID 106022630

IUPAC3-fluoro-5-(hydroxymethyl)-2-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide
SMILESCc1c(F)cc(CO)cc1S(=O)(=O)NCC1CCCN1C
InChIInChI=1S/C14H21FN2O3S/c1-10-13(15)6-11(9-18)7-14(10)21(19,20)16-8-12-4-3-5-17(12)2/h6-7,12,16,18H,3-5,8-9H2,1-2H3
InChIKeyFNZSPRCWGPWPOM-UHFFFAOYSA-N
MW316.40 g/mol
LogP1.00
Rot. Bonds5

About 3-fluoro-5-(hydroxymethyl)-2-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide

3-fluoro-5-(hydroxymethyl)-2-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide (PubChem CID 106022630) has the molecular formula C14H21FN2O3S and a molecular weight of 316.40 g/mol. Its IUPAC name is 3-fluoro-5-(hydroxymethyl)-2-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-5-(hydroxymethyl)-2-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide
PubChem CID106022630
Molecular FormulaC14H21FN2O3S
Molecular Weight316.40 g/mol
Exact Mass316.13
IUPAC Name3-fluoro-5-(hydroxymethyl)-2-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide
SMILESCc1c(F)cc(CO)cc1S(=O)(=O)NCC1CCCN1C
InChIInChI=1S/C14H21FN2O3S/c1-10-13(15)6-11(9-18)7-14(10)21(19,20)16-8-12-4-3-5-17(12)2/h6-7,12,16,18H,3-5,8-9H2,1-2H3
InChIKeyFNZSPRCWGPWPOM-UHFFFAOYSA-N
XLogP1.00
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-2-fluoro-3-(hydroxymethyl)-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide
CID 106022590
4-fluoro-3-(hydroxymethyl)-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide
CID 106022558
4-bromo-2-fluoro-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide
CID 103270066
5-(hydroxymethyl)-4-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]thiophene-2-sulfonamide
CID 106022534
2-bromo-5-(hydroxymethyl)-N-[(1-methylpyrrolidin-2-yl)methyl]thiophene-3-sulfonamide
CID 106022593
1-[3-(hydroxymethyl)phenyl]-N-[(1-methylpyrrolidin-2-yl)methyl]methanesulfonamide
CID 106022671
5-fluoro-2-(methylaminomethyl)-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide
CID 106094809
2,4-dibromo-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide
CID 113227180
4-(2-hydroxyethyl)-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide
CID 106022553
5-(aminomethyl)-N-(cyclohexylmethyl)-3-fluoro-2-methylbenzenesulfonamide
CID 106027797
3-fluoro-5-(hydroxymethyl)-2-methyl-N-(2,3,3-trimethylbutyl)benzenesulfonamide
CID 83145540
5-(hydroxymethyl)-N-[(1-methylpyrrolidin-2-yl)methyl]thiophene-2-sulfonamide
CID 114137985

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-(hydroxymethyl)-2-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide?
The IUPAC name of 3-fluoro-5-(hydroxymethyl)-2-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide (CID 106022630) is 3-fluoro-5-(hydroxymethyl)-2-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 3-fluoro-5-(hydroxymethyl)-2-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide?
The canonical SMILES for 3-fluoro-5-(hydroxymethyl)-2-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide is Cc1c(F)cc(CO)cc1S(=O)(=O)NCC1CCCN1C.
What is the InChIKey of 3-fluoro-5-(hydroxymethyl)-2-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide?
The InChIKey is FNZSPRCWGPWPOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN2O3S/c1-10-13(15)6-11(9-18)7-14(10)21(19,20)16-8-12-4-3-5-17(12)2/h6-7,12,16,18H,3-5,8-9H2,1-2H3.
What are the key properties of 3-fluoro-5-(hydroxymethyl)-2-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide?
3-fluoro-5-(hydroxymethyl)-2-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide has a molecular weight of 316.40 g/mol, XLogP of 1.00, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-(hydroxymethyl)-2-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 106022630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).