[4-[1-(3-bromophenyl)ethylamino]-5-chloro-2-fluorophenyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid

C18H14BrClFN3O4S2 — CID 134585667

IUPAC[4-[1-(3-bromophenyl)ethylamino]-5-chloro-2-fluorophenyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid
SMILESCC(Nc1cc(F)c(S(=O)(=O)N(C(=O)O)c2cscn2)cc1Cl)c1cccc(Br)c1
InChIInChI=1S/C18H14BrClFN3O4S2/c1-10(11-3-2-4-12(19)5-11)23-15-7-14(21)16(6-13(15)20)30(27,28)24(18(25)26)17-8-29-9-22-17/h2-10,23H,1H3,(H,25,26)
InChIKeyLDMZDKCDLNXBTM-UHFFFAOYSA-N
MW534.82 g/mol
LogP5.74
Rot. Bonds6

About [4-[1-(3-bromophenyl)ethylamino]-5-chloro-2-fluorophenyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid

[4-[1-(3-bromophenyl)ethylamino]-5-chloro-2-fluorophenyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid (PubChem CID 134585667) has the molecular formula C18H14BrClFN3O4S2 and a molecular weight of 534.82 g/mol. Its IUPAC name is [4-[1-(3-bromophenyl)ethylamino]-5-chloro-2-fluorophenyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid.

Molecular Properties

Compound Name[4-[1-(3-bromophenyl)ethylamino]-5-chloro-2-fluorophenyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid
PubChem CID134585667
Molecular FormulaC18H14BrClFN3O4S2
Molecular Weight534.82 g/mol
Exact Mass532.93
IUPAC Name[4-[1-(3-bromophenyl)ethylamino]-5-chloro-2-fluorophenyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid
SMILESCC(Nc1cc(F)c(S(=O)(=O)N(C(=O)O)c2cscn2)cc1Cl)c1cccc(Br)c1
InChIInChI=1S/C18H14BrClFN3O4S2/c1-10(11-3-2-4-12(19)5-11)23-15-7-14(21)16(6-13(15)20)30(27,28)24(18(25)26)17-8-29-9-22-17/h2-10,23H,1H3,(H,25,26)
InChIKeyLDMZDKCDLNXBTM-UHFFFAOYSA-N
XLogP5.74
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.82
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[5-chloro-4-[1-[5-(difluoromethoxy)-2-fluorophenyl]ethylamino]-2-fluorophenyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid
CID 134586258
tert-butyl N-[5-chloro-4-[[(1S)-1-(3-chloro-2-fluorophenyl)ethyl]amino]-2-fluorophenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate
CID 134598618
[5-chloro-4-[1-[5-(2-ethoxyethenyl)-2-fluorophenyl]ethylamino]-2-fluorophenyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid
CID 134586468
[3-chloro-4-[[(1S)-1-(2,6-difluorophenyl)ethyl]amino]-2-fluorophenyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid
CID 134585825
5-chloro-4-[[(1R)-1-[3-[(dimethylamino)methyl]phenyl]ethyl]amino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 134585411
[5-[1-(2-fluorophenyl)ethylamino]-6-methyl-2-pyridinyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid
CID 146425953
5-chloro-4-[[(1S)-1-(3,5-difluorophenyl)ethyl]amino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 134585563
4-[[(1S)-1-(3-bromophenyl)ethyl]amino]-5-chloro-2-fluoro-N-[(4-methoxy-2-methylphenyl)methyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134598619
2-chloro-N-[(1S)-1-(3-chloro-2-fluorophenyl)ethyl]-5-fluoro-4-(1,3-thiazol-4-ylmethylsulfonyl)aniline
CID 160903451
2-[5-chloro-2-[2-chloro-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl-(1,3-thiazol-4-yl)sulfamoyl]anilino]-N-methylanilino]ethyl-methylcarbamic acid
CID 135325393
2-[2-[2-chloro-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl-(1,3-thiazol-4-yl)sulfamoyl]anilino]-5-fluoroanilino]ethyl-methylcarbamic acid
CID 135325345
tert-butyl N-[5-chloro-2-fluoro-4-[2-fluoro-6-[(3-fluoroazetidin-1-yl)methyl]anilino]phenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate
CID 163364654

Frequently Asked Questions

What is the IUPAC name of [4-[1-(3-bromophenyl)ethylamino]-5-chloro-2-fluorophenyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid?
The IUPAC name of [4-[1-(3-bromophenyl)ethylamino]-5-chloro-2-fluorophenyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid (CID 134585667) is [4-[1-(3-bromophenyl)ethylamino]-5-chloro-2-fluorophenyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid.
What is the SMILES notation for [4-[1-(3-bromophenyl)ethylamino]-5-chloro-2-fluorophenyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid?
The canonical SMILES for [4-[1-(3-bromophenyl)ethylamino]-5-chloro-2-fluorophenyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid is CC(Nc1cc(F)c(S(=O)(=O)N(C(=O)O)c2cscn2)cc1Cl)c1cccc(Br)c1.
What is the InChIKey of [4-[1-(3-bromophenyl)ethylamino]-5-chloro-2-fluorophenyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid?
The InChIKey is LDMZDKCDLNXBTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrClFN3O4S2/c1-10(11-3-2-4-12(19)5-11)23-15-7-14(21)16(6-13(15)20)30(27,28)24(18(25)26)17-8-29-9-22-17/h2-10,23H,1H3,(H,25,26).
What are the key properties of [4-[1-(3-bromophenyl)ethylamino]-5-chloro-2-fluorophenyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid?
[4-[1-(3-bromophenyl)ethylamino]-5-chloro-2-fluorophenyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid has a molecular weight of 534.82 g/mol, XLogP of 5.74, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(3-bromophenyl)ethylamino]-5-chloro-2-fluorophenyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid is sourced from PubChem (CID 134585667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).