N-(1,2-benzothiazol-5-yl)-3-(4-fluorophenyl)-3-(methanesulfonamido)propanamide

C17H16FN3O3S2 — CID 133255091

IUPACN-(1,2-benzothiazol-5-yl)-3-(4-fluorophenyl)-3-(methanesulfonamido)propanamide
SMILESCS(=O)(=O)NC(CC(=O)Nc1ccc2sncc2c1)c1ccc(F)cc1
InChIInChI=1S/C17H16FN3O3S2/c1-26(23,24)21-15(11-2-4-13(18)5-3-11)9-17(22)20-14-6-7-16-12(8-14)10-19-25-16/h2-8,10,15,21H,9H2,1H3,(H,20,22)
InChIKeyQYMXKCLKASLSKU-UHFFFAOYSA-N
MW393.47 g/mol
LogP3.05
Rot. Bonds6

About N-(1,2-benzothiazol-5-yl)-3-(4-fluorophenyl)-3-(methanesulfonamido)propanamide

N-(1,2-benzothiazol-5-yl)-3-(4-fluorophenyl)-3-(methanesulfonamido)propanamide (PubChem CID 133255091) has the molecular formula C17H16FN3O3S2 and a molecular weight of 393.47 g/mol. Its IUPAC name is N-(1,2-benzothiazol-5-yl)-3-(4-fluorophenyl)-3-(methanesulfonamido)propanamide.

Molecular Properties

Compound NameN-(1,2-benzothiazol-5-yl)-3-(4-fluorophenyl)-3-(methanesulfonamido)propanamide
PubChem CID133255091
Molecular FormulaC17H16FN3O3S2
Molecular Weight393.47 g/mol
Exact Mass393.06
IUPAC NameN-(1,2-benzothiazol-5-yl)-3-(4-fluorophenyl)-3-(methanesulfonamido)propanamide
SMILESCS(=O)(=O)NC(CC(=O)Nc1ccc2sncc2c1)c1ccc(F)cc1
InChIInChI=1S/C17H16FN3O3S2/c1-26(23,24)21-15(11-2-4-13(18)5-3-11)9-17(22)20-14-6-7-16-12(8-14)10-19-25-16/h2-8,10,15,21H,9H2,1H3,(H,20,22)
InChIKeyQYMXKCLKASLSKU-UHFFFAOYSA-N
XLogP3.05
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,2-benzothiazol-5-yl)-3-(methanesulfonamido)-3-(4-methoxyphenyl)propanamide
CID 133255363
N-(3,4-dichlorophenyl)-3-(4-fluorophenyl)-3-(methanesulfonamido)propanamide
CID 133255165
(3S)-3-(4-fluorophenyl)-3-(methanesulfonamido)-N-(4-propan-2-ylphenyl)propanamide
CID 100783011
(3R)-N-(4-fluorophenyl)-3-(methanesulfonamido)-3-(4-methoxyphenyl)propanamide
CID 100784349
(3R)-N-(4-ethylphenyl)-3-(4-fluorophenyl)-3-(methanesulfonamido)propanamide
CID 100783006
N-(3-bromophenyl)-3-(4-fluorophenyl)-3-(methanesulfonamido)propanamide
CID 133255156
ethyl 4-[[(3R)-3-(4-fluorophenyl)-3-(methanesulfonamido)propanoyl]amino]benzoate
CID 100783152
3-(4-fluorophenyl)-3-(methanesulfonamido)-N-(4-phenoxyphenyl)propanamide
CID 133255173
3-(4-fluorophenyl)-3-(methanesulfonamido)-N-(2,4,6-trimethylphenyl)propanamide
CID 133255204
(3S)-N-ethyl-3-(4-fluorophenyl)-3-(methanesulfonamido)propanamide
CID 100782888
(3R)-N-(2-fluorophenyl)-3-(4-fluorophenyl)-3-(methanesulfonamido)propanamide
CID 100783017
(3R)-3-(4-fluorophenyl)-3-(methanesulfonamido)-N-[4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]phenyl]propanamide
CID 100782828

Frequently Asked Questions

What is the IUPAC name of N-(1,2-benzothiazol-5-yl)-3-(4-fluorophenyl)-3-(methanesulfonamido)propanamide?
The IUPAC name of N-(1,2-benzothiazol-5-yl)-3-(4-fluorophenyl)-3-(methanesulfonamido)propanamide (CID 133255091) is N-(1,2-benzothiazol-5-yl)-3-(4-fluorophenyl)-3-(methanesulfonamido)propanamide.
What is the SMILES notation for N-(1,2-benzothiazol-5-yl)-3-(4-fluorophenyl)-3-(methanesulfonamido)propanamide?
The canonical SMILES for N-(1,2-benzothiazol-5-yl)-3-(4-fluorophenyl)-3-(methanesulfonamido)propanamide is CS(=O)(=O)NC(CC(=O)Nc1ccc2sncc2c1)c1ccc(F)cc1.
What is the InChIKey of N-(1,2-benzothiazol-5-yl)-3-(4-fluorophenyl)-3-(methanesulfonamido)propanamide?
The InChIKey is QYMXKCLKASLSKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3O3S2/c1-26(23,24)21-15(11-2-4-13(18)5-3-11)9-17(22)20-14-6-7-16-12(8-14)10-19-25-16/h2-8,10,15,21H,9H2,1H3,(H,20,22).
What are the key properties of N-(1,2-benzothiazol-5-yl)-3-(4-fluorophenyl)-3-(methanesulfonamido)propanamide?
N-(1,2-benzothiazol-5-yl)-3-(4-fluorophenyl)-3-(methanesulfonamido)propanamide has a molecular weight of 393.47 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,2-benzothiazol-5-yl)-3-(4-fluorophenyl)-3-(methanesulfonamido)propanamide is sourced from PubChem (CID 133255091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).