[3-chloro-4-[[(1S)-1-(2,6-difluorophenyl)ethyl]amino]-2-fluorophenyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid

C18H13ClF3N3O4S2 — CID 134585825

IUPAC[3-chloro-4-[[(1S)-1-(2,6-difluorophenyl)ethyl]amino]-2-fluorophenyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid
SMILESC[C@H](Nc1ccc(S(=O)(=O)N(C(=O)O)c2cscn2)c(F)c1Cl)c1c(F)cccc1F
InChIInChI=1S/C18H13ClF3N3O4S2/c1-9(15-10(20)3-2-4-11(15)21)24-12-5-6-13(17(22)16(12)19)31(28,29)25(18(26)27)14-7-30-8-23-14/h2-9,24H,1H3,(H,26,27)/t9-/m0/s1
InChIKeyHGDJTMPVHDLMEJ-VIFPVBQESA-N
MW491.90 g/mol
LogP5.26
Rot. Bonds6

About [3-chloro-4-[[(1S)-1-(2,6-difluorophenyl)ethyl]amino]-2-fluorophenyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid

[3-chloro-4-[[(1S)-1-(2,6-difluorophenyl)ethyl]amino]-2-fluorophenyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid (PubChem CID 134585825) has the molecular formula C18H13ClF3N3O4S2 and a molecular weight of 491.90 g/mol. Its IUPAC name is [3-chloro-4-[[(1S)-1-(2,6-difluorophenyl)ethyl]amino]-2-fluorophenyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid.

Molecular Properties

Compound Name[3-chloro-4-[[(1S)-1-(2,6-difluorophenyl)ethyl]amino]-2-fluorophenyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid
PubChem CID134585825
Molecular FormulaC18H13ClF3N3O4S2
Molecular Weight491.90 g/mol
Exact Mass491.00
IUPAC Name[3-chloro-4-[[(1S)-1-(2,6-difluorophenyl)ethyl]amino]-2-fluorophenyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid
SMILESC[C@H](Nc1ccc(S(=O)(=O)N(C(=O)O)c2cscn2)c(F)c1Cl)c1c(F)cccc1F
InChIInChI=1S/C18H13ClF3N3O4S2/c1-9(15-10(20)3-2-4-11(15)21)24-12-5-6-13(17(22)16(12)19)31(28,29)25(18(26)27)14-7-30-8-23-14/h2-9,24H,1H3,(H,26,27)/t9-/m0/s1
InChIKeyHGDJTMPVHDLMEJ-VIFPVBQESA-N
XLogP5.26
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.90
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[4-[[(R)-amino-(2-chloro-6-fluorophenyl)methyl]amino]-3-chloro-2-fluorophenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate
CID 134601935
[4-[1-(3-bromophenyl)ethylamino]-5-chloro-2-fluorophenyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid
CID 134585667
[5-[1-(2-fluorophenyl)ethylamino]-6-methyl-2-pyridinyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid
CID 146425953
[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
tert-butyl N-[4-[[2-[(dimethylamino)methyl]-6-fluorophenyl]methylamino]-2,3-difluorophenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate
CID 155061420
[5-[[2-[[tert-butyl(methyl)amino]methyl]-6-fluorophenyl]methylamino]-6-methyl-2-pyridinyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid
CID 146565794
2-chloro-N-[(1S)-1-(3-chloro-2-fluorophenyl)ethyl]-5-fluoro-4-(1,3-thiazol-4-ylmethylsulfonyl)aniline
CID 160903451
tert-butyl N-[4-[[2-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)-6-fluorophenyl]methylamino]-2,3-difluorophenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate
CID 146878100
[6-[[2-[[tert-butyl(methyl)amino]methyl]-6-fluorophenyl]methylamino]-5-methyl-3-pyridinyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid
CID 146426060
1,2-thiazol-3-yl-(2,3,4-trifluorophenyl)sulfonylcarbamic acid
CID 155051062

Frequently Asked Questions

What is the IUPAC name of [3-chloro-4-[[(1S)-1-(2,6-difluorophenyl)ethyl]amino]-2-fluorophenyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid?
The IUPAC name of [3-chloro-4-[[(1S)-1-(2,6-difluorophenyl)ethyl]amino]-2-fluorophenyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid (CID 134585825) is [3-chloro-4-[[(1S)-1-(2,6-difluorophenyl)ethyl]amino]-2-fluorophenyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid.
What is the SMILES notation for [3-chloro-4-[[(1S)-1-(2,6-difluorophenyl)ethyl]amino]-2-fluorophenyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid?
The canonical SMILES for [3-chloro-4-[[(1S)-1-(2,6-difluorophenyl)ethyl]amino]-2-fluorophenyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid is C[C@H](Nc1ccc(S(=O)(=O)N(C(=O)O)c2cscn2)c(F)c1Cl)c1c(F)cccc1F.
What is the InChIKey of [3-chloro-4-[[(1S)-1-(2,6-difluorophenyl)ethyl]amino]-2-fluorophenyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid?
The InChIKey is HGDJTMPVHDLMEJ-VIFPVBQESA-N. The full InChI is InChI=1S/C18H13ClF3N3O4S2/c1-9(15-10(20)3-2-4-11(15)21)24-12-5-6-13(17(22)16(12)19)31(28,29)25(18(26)27)14-7-30-8-23-14/h2-9,24H,1H3,(H,26,27)/t9-/m0/s1.
What are the key properties of [3-chloro-4-[[(1S)-1-(2,6-difluorophenyl)ethyl]amino]-2-fluorophenyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid?
[3-chloro-4-[[(1S)-1-(2,6-difluorophenyl)ethyl]amino]-2-fluorophenyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid has a molecular weight of 491.90 g/mol, XLogP of 5.26, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-4-[[(1S)-1-(2,6-difluorophenyl)ethyl]amino]-2-fluorophenyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid is sourced from PubChem (CID 134585825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).