N-[(3S)-1,1-dioxothiolan-3-yl]-5-fluoro-2-methyl-N-(pyridin-3-ylmethyl)benzenesulfonamide

C17H19FN2O4S2 — CID 97185751

IUPACN-[(3S)-1,1-dioxothiolan-3-yl]-5-fluoro-2-methyl-N-(pyridin-3-ylmethyl)benzenesulfonamide
SMILESCc1ccc(F)cc1S(=O)(=O)N(Cc1cccnc1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C17H19FN2O4S2/c1-13-4-5-15(18)9-17(13)26(23,24)20(11-14-3-2-7-19-10-14)16-6-8-25(21,22)12-16/h2-5,7,9-10,16H,6,8,11-12H2,1H3/t16-/m0/s1
InChIKeyNMBOZYSVWBYZDU-INIZCTEOSA-N
MW398.48 g/mol
LogP1.91
Rot. Bonds5

About N-[(3S)-1,1-dioxothiolan-3-yl]-5-fluoro-2-methyl-N-(pyridin-3-ylmethyl)benzenesulfonamide

N-[(3S)-1,1-dioxothiolan-3-yl]-5-fluoro-2-methyl-N-(pyridin-3-ylmethyl)benzenesulfonamide (PubChem CID 97185751) has the molecular formula C17H19FN2O4S2 and a molecular weight of 398.48 g/mol. Its IUPAC name is N-[(3S)-1,1-dioxothiolan-3-yl]-5-fluoro-2-methyl-N-(pyridin-3-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(3S)-1,1-dioxothiolan-3-yl]-5-fluoro-2-methyl-N-(pyridin-3-ylmethyl)benzenesulfonamide
PubChem CID97185751
Molecular FormulaC17H19FN2O4S2
Molecular Weight398.48 g/mol
Exact Mass398.08
IUPAC NameN-[(3S)-1,1-dioxothiolan-3-yl]-5-fluoro-2-methyl-N-(pyridin-3-ylmethyl)benzenesulfonamide
SMILESCc1ccc(F)cc1S(=O)(=O)N(Cc1cccnc1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C17H19FN2O4S2/c1-13-4-5-15(18)9-17(13)26(23,24)20(11-14-3-2-7-19-10-14)16-6-8-25(21,22)12-16/h2-5,7,9-10,16H,6,8,11-12H2,1H3/t16-/m0/s1
InChIKeyNMBOZYSVWBYZDU-INIZCTEOSA-N
XLogP1.91
TPSA84.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-bromo-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 97204279
N-(1,1-dioxothiolan-3-yl)-5-fluoro-N,2-dimethylbenzenesulfonamide
CID 47190070
N-(1,1-dioxothiolan-3-yl)-4-fluoro-2-methyl-N-(2-methylpropyl)benzenesulfonamide
CID 43047631
N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylpyridine-3-sulfonamide
CID 94151657
N-[2-[(1,1-dioxothiolan-3-yl)-methylsulfonylamino]ethyl]pyridine-3-carboxamide
CID 113067780
N-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-N-(pyridin-3-ylmethyl)pentanamide
CID 95740479
N-(1,1-dioxothiolan-3-yl)-4-fluoro-2-methyl-N-(3-morpholin-4-ylpropyl)benzenesulfonamide
CID 55537846
N-(1,1-dioxothiolan-3-yl)-N-[(3-methoxyphenyl)methyl]-4-methylbenzenesulfonamide
CID 46300359
N-[(3,4-dimethoxyphenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-4-fluorobenzenesulfonamide
CID 46300366
2-chloro-N-cyclopropyl-N-(pyridin-3-ylmethyl)pyridine-3-sulfonamide
CID 61042316
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(pyridin-3-ylmethylamino)acetamide
CID 108999351
2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-N-(2-methoxyethyl)-N-(pyridin-3-ylmethyl)acetamide
CID 125180022

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-5-fluoro-2-methyl-N-(pyridin-3-ylmethyl)benzenesulfonamide?
The IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-5-fluoro-2-methyl-N-(pyridin-3-ylmethyl)benzenesulfonamide (CID 97185751) is N-[(3S)-1,1-dioxothiolan-3-yl]-5-fluoro-2-methyl-N-(pyridin-3-ylmethyl)benzenesulfonamide.
What is the SMILES notation for N-[(3S)-1,1-dioxothiolan-3-yl]-5-fluoro-2-methyl-N-(pyridin-3-ylmethyl)benzenesulfonamide?
The canonical SMILES for N-[(3S)-1,1-dioxothiolan-3-yl]-5-fluoro-2-methyl-N-(pyridin-3-ylmethyl)benzenesulfonamide is Cc1ccc(F)cc1S(=O)(=O)N(Cc1cccnc1)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of N-[(3S)-1,1-dioxothiolan-3-yl]-5-fluoro-2-methyl-N-(pyridin-3-ylmethyl)benzenesulfonamide?
The InChIKey is NMBOZYSVWBYZDU-INIZCTEOSA-N. The full InChI is InChI=1S/C17H19FN2O4S2/c1-13-4-5-15(18)9-17(13)26(23,24)20(11-14-3-2-7-19-10-14)16-6-8-25(21,22)12-16/h2-5,7,9-10,16H,6,8,11-12H2,1H3/t16-/m0/s1.
What are the key properties of N-[(3S)-1,1-dioxothiolan-3-yl]-5-fluoro-2-methyl-N-(pyridin-3-ylmethyl)benzenesulfonamide?
N-[(3S)-1,1-dioxothiolan-3-yl]-5-fluoro-2-methyl-N-(pyridin-3-ylmethyl)benzenesulfonamide has a molecular weight of 398.48 g/mol, XLogP of 1.91, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1,1-dioxothiolan-3-yl]-5-fluoro-2-methyl-N-(pyridin-3-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 97185751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).