5-[(5-bromo-3-chloro-2-hydroxyphenyl)sulfonylmethyl]-3-cyclopropyl-2-fluoro-N-methylbenzamide

C18H16BrClFNO4S — CID 167577592

IUPAC5-[(5-bromo-3-chloro-2-hydroxyphenyl)sulfonylmethyl]-3-cyclopropyl-2-fluoro-N-methylbenzamide
SMILESCNC(=O)c1cc(CS(=O)(=O)c2cc(Br)cc(Cl)c2O)cc(C2CC2)c1F
InChIInChI=1S/C18H16BrClFNO4S/c1-22-18(24)13-5-9(4-12(16(13)21)10-2-3-10)8-27(25,26)15-7-11(19)6-14(20)17(15)23/h4-7,10,23H,2-3,8H2,1H3,(H,22,24)
InChIKeyGTAKXCDSCSXPBA-UHFFFAOYSA-N
MW476.75 g/mol
LogP4.16
Rot. Bonds5

About 5-[(5-bromo-3-chloro-2-hydroxyphenyl)sulfonylmethyl]-3-cyclopropyl-2-fluoro-N-methylbenzamide

5-[(5-bromo-3-chloro-2-hydroxyphenyl)sulfonylmethyl]-3-cyclopropyl-2-fluoro-N-methylbenzamide (PubChem CID 167577592) has the molecular formula C18H16BrClFNO4S and a molecular weight of 476.75 g/mol. Its IUPAC name is 5-[(5-bromo-3-chloro-2-hydroxyphenyl)sulfonylmethyl]-3-cyclopropyl-2-fluoro-N-methylbenzamide.

Molecular Properties

Compound Name5-[(5-bromo-3-chloro-2-hydroxyphenyl)sulfonylmethyl]-3-cyclopropyl-2-fluoro-N-methylbenzamide
PubChem CID167577592
Molecular FormulaC18H16BrClFNO4S
Molecular Weight476.75 g/mol
Exact Mass474.97
IUPAC Name5-[(5-bromo-3-chloro-2-hydroxyphenyl)sulfonylmethyl]-3-cyclopropyl-2-fluoro-N-methylbenzamide
SMILESCNC(=O)c1cc(CS(=O)(=O)c2cc(Br)cc(Cl)c2O)cc(C2CC2)c1F
InChIInChI=1S/C18H16BrClFNO4S/c1-22-18(24)13-5-9(4-12(16(13)21)10-2-3-10)8-27(25,26)15-7-11(19)6-14(20)17(15)23/h4-7,10,23H,2-3,8H2,1H3,(H,22,24)
InChIKeyGTAKXCDSCSXPBA-UHFFFAOYSA-N
XLogP4.16
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.75
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(5-bromo-3-chloro-2-hydroxyphenyl)sulfonylamino]-3-cyclopropyl-2-fluoro-6-hydroxy-N-methylbenzamide
CID 155569544
4-bromo-2-chloro-6-[[3-methylsulfonyl-5-(pentafluoro-λ6-sulfanyl)phenyl]methylsulfonyl]phenol
CID 167610915
4-bromo-2,6-dichloro-N-methylbenzamide
CID 170992492
azetidin-1-yl-[3-chloro-5-[(5-cyclopropyl-2,4-difluorophenyl)methylsulfonyl]-4-hydroxyphenyl]methanone
CID 159265145
5-[(5-bromo-3-fluoro-2-hydroxyphenyl)sulfonylamino]-3-cyclopropyl-2-fluoro-6-hydroxybenzoic acid
CID 155597857
3-[(5-bromo-3-chloro-2-hydroxyphenyl)sulfonylamino]-2-hydroxy-N-(3-hydroxycyclobutyl)-5-methylbenzamide
CID 167687138
2,5-difluoro-3-(methylcarbamoyl)benzenesulfonyl chloride
CID 65367632
5-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-3-cyclopropyl-2-fluoro-N-(2-morpholin-4-ylethyl)benzamide
CID 155597994
2-[(4-bromo-2,6-dichlorophenyl)methyl]-N-(3-hydroxycyclobutyl)-5-phenylmethoxypyridine-4-sulfonamide
CID 159100560
N-(1-amino-2-cyclopropylpropan-2-yl)-5-bromo-2-fluoro-3-methylsulfonylbenzamide;hydrochloride
CID 119574490
2-bromo-5-fluoro-3-(methylcarbamoyl)benzenesulfonyl chloride
CID 65367980
4-bromo-2-[(3-chloro-5-methylsulfonylphenyl)methylsulfonyl]-6-(trifluoromethoxy)phenol
CID 167547681

Frequently Asked Questions

What is the IUPAC name of 5-[(5-bromo-3-chloro-2-hydroxyphenyl)sulfonylmethyl]-3-cyclopropyl-2-fluoro-N-methylbenzamide?
The IUPAC name of 5-[(5-bromo-3-chloro-2-hydroxyphenyl)sulfonylmethyl]-3-cyclopropyl-2-fluoro-N-methylbenzamide (CID 167577592) is 5-[(5-bromo-3-chloro-2-hydroxyphenyl)sulfonylmethyl]-3-cyclopropyl-2-fluoro-N-methylbenzamide.
What is the SMILES notation for 5-[(5-bromo-3-chloro-2-hydroxyphenyl)sulfonylmethyl]-3-cyclopropyl-2-fluoro-N-methylbenzamide?
The canonical SMILES for 5-[(5-bromo-3-chloro-2-hydroxyphenyl)sulfonylmethyl]-3-cyclopropyl-2-fluoro-N-methylbenzamide is CNC(=O)c1cc(CS(=O)(=O)c2cc(Br)cc(Cl)c2O)cc(C2CC2)c1F.
What is the InChIKey of 5-[(5-bromo-3-chloro-2-hydroxyphenyl)sulfonylmethyl]-3-cyclopropyl-2-fluoro-N-methylbenzamide?
The InChIKey is GTAKXCDSCSXPBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrClFNO4S/c1-22-18(24)13-5-9(4-12(16(13)21)10-2-3-10)8-27(25,26)15-7-11(19)6-14(20)17(15)23/h4-7,10,23H,2-3,8H2,1H3,(H,22,24).
What are the key properties of 5-[(5-bromo-3-chloro-2-hydroxyphenyl)sulfonylmethyl]-3-cyclopropyl-2-fluoro-N-methylbenzamide?
5-[(5-bromo-3-chloro-2-hydroxyphenyl)sulfonylmethyl]-3-cyclopropyl-2-fluoro-N-methylbenzamide has a molecular weight of 476.75 g/mol, XLogP of 4.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-bromo-3-chloro-2-hydroxyphenyl)sulfonylmethyl]-3-cyclopropyl-2-fluoro-N-methylbenzamide is sourced from PubChem (CID 167577592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).