2-chloro-4-fluoro-N-[(1R)-1-[(3R,4S)-4-methyl-1-(2H-triazole-4-carbonyl)pyrrolidin-3-yl]butyl]benzenesulfonamide

C18H23ClFN5O3S — CID 146532315

IUPAC2-chloro-4-fluoro-N-[(1R)-1-[(3R,4S)-4-methyl-1-(2H-triazole-4-carbonyl)pyrrolidin-3-yl]butyl]benzenesulfonamide
SMILESCCC[C@@H](NS(=O)(=O)c1ccc(F)cc1Cl)[C@H]1CN(C(=O)c2cn[nH]n2)C[C@H]1C
InChIInChI=1S/C18H23ClFN5O3S/c1-3-4-15(23-29(27,28)17-6-5-12(20)7-14(17)19)13-10-25(9-11(13)2)18(26)16-8-21-24-22-16/h5-8,11,13,15,23H,3-4,9-10H2,1-2H3,(H,21,22,24)/t11-,13+,15-/m1/s1
InChIKeyKTERBOUZKVAGPV-OSAQELSMSA-N
MW443.93 g/mol
LogP2.45
Rot. Bonds7

About 2-chloro-4-fluoro-N-[(1R)-1-[(3R,4S)-4-methyl-1-(2H-triazole-4-carbonyl)pyrrolidin-3-yl]butyl]benzenesulfonamide

2-chloro-4-fluoro-N-[(1R)-1-[(3R,4S)-4-methyl-1-(2H-triazole-4-carbonyl)pyrrolidin-3-yl]butyl]benzenesulfonamide (PubChem CID 146532315) has the molecular formula C18H23ClFN5O3S and a molecular weight of 443.93 g/mol. Its IUPAC name is 2-chloro-4-fluoro-N-[(1R)-1-[(3R,4S)-4-methyl-1-(2H-triazole-4-carbonyl)pyrrolidin-3-yl]butyl]benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-4-fluoro-N-[(1R)-1-[(3R,4S)-4-methyl-1-(2H-triazole-4-carbonyl)pyrrolidin-3-yl]butyl]benzenesulfonamide
PubChem CID146532315
Molecular FormulaC18H23ClFN5O3S
Molecular Weight443.93 g/mol
Exact Mass443.12
IUPAC Name2-chloro-4-fluoro-N-[(1R)-1-[(3R,4S)-4-methyl-1-(2H-triazole-4-carbonyl)pyrrolidin-3-yl]butyl]benzenesulfonamide
SMILESCCC[C@@H](NS(=O)(=O)c1ccc(F)cc1Cl)[C@H]1CN(C(=O)c2cn[nH]n2)C[C@H]1C
InChIInChI=1S/C18H23ClFN5O3S/c1-3-4-15(23-29(27,28)17-6-5-12(20)7-14(17)19)13-10-25(9-11(13)2)18(26)16-8-21-24-22-16/h5-8,11,13,15,23H,3-4,9-10H2,1-2H3,(H,21,22,24)/t11-,13+,15-/m1/s1
InChIKeyKTERBOUZKVAGPV-OSAQELSMSA-N
XLogP2.45
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.93
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-fluoro-N-[(1R)-1-[(3R,4S)-4-methyl-1-(2H-triazole-4-carbonyl)pyrrolidin-3-yl]butyl]benzenesulfonamide?
The IUPAC name of 2-chloro-4-fluoro-N-[(1R)-1-[(3R,4S)-4-methyl-1-(2H-triazole-4-carbonyl)pyrrolidin-3-yl]butyl]benzenesulfonamide (CID 146532315) is 2-chloro-4-fluoro-N-[(1R)-1-[(3R,4S)-4-methyl-1-(2H-triazole-4-carbonyl)pyrrolidin-3-yl]butyl]benzenesulfonamide.
What is the SMILES notation for 2-chloro-4-fluoro-N-[(1R)-1-[(3R,4S)-4-methyl-1-(2H-triazole-4-carbonyl)pyrrolidin-3-yl]butyl]benzenesulfonamide?
The canonical SMILES for 2-chloro-4-fluoro-N-[(1R)-1-[(3R,4S)-4-methyl-1-(2H-triazole-4-carbonyl)pyrrolidin-3-yl]butyl]benzenesulfonamide is CCC[C@@H](NS(=O)(=O)c1ccc(F)cc1Cl)[C@H]1CN(C(=O)c2cn[nH]n2)C[C@H]1C.
What is the InChIKey of 2-chloro-4-fluoro-N-[(1R)-1-[(3R,4S)-4-methyl-1-(2H-triazole-4-carbonyl)pyrrolidin-3-yl]butyl]benzenesulfonamide?
The InChIKey is KTERBOUZKVAGPV-OSAQELSMSA-N. The full InChI is InChI=1S/C18H23ClFN5O3S/c1-3-4-15(23-29(27,28)17-6-5-12(20)7-14(17)19)13-10-25(9-11(13)2)18(26)16-8-21-24-22-16/h5-8,11,13,15,23H,3-4,9-10H2,1-2H3,(H,21,22,24)/t11-,13+,15-/m1/s1.
What are the key properties of 2-chloro-4-fluoro-N-[(1R)-1-[(3R,4S)-4-methyl-1-(2H-triazole-4-carbonyl)pyrrolidin-3-yl]butyl]benzenesulfonamide?
2-chloro-4-fluoro-N-[(1R)-1-[(3R,4S)-4-methyl-1-(2H-triazole-4-carbonyl)pyrrolidin-3-yl]butyl]benzenesulfonamide has a molecular weight of 443.93 g/mol, XLogP of 2.45, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-fluoro-N-[(1R)-1-[(3R,4S)-4-methyl-1-(2H-triazole-4-carbonyl)pyrrolidin-3-yl]butyl]benzenesulfonamide is sourced from PubChem (CID 146532315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).