4-[[6-amino-2-(4-chloro-3-fluorophenyl)cyclohex-2-en-1-yl]methylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide

C22H20Cl2F2N4O2S2 — CID 145406475

IUPAC4-[[6-amino-2-(4-chloro-3-fluorophenyl)cyclohex-2-en-1-yl]methylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
SMILESNC1CCC=C(c2ccc(Cl)c(F)c2)C1CNc1cc(F)c(S(=O)(=O)Nc2cscn2)cc1Cl
InChIInChI=1S/C22H20Cl2F2N4O2S2/c23-15-5-4-12(6-17(15)25)13-2-1-3-19(27)14(13)9-28-20-8-18(26)21(7-16(20)24)34(31,32)30-22-10-33-11-29-22/h2,4-8,10-11,14,19,28,30H,1,3,9,27H2
InChIKeyZNZJYWKXPIPVJC-UHFFFAOYSA-N
MW545.46 g/mol
LogP5.76
Rot. Bonds7

About 4-[[6-amino-2-(4-chloro-3-fluorophenyl)cyclohex-2-en-1-yl]methylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide

4-[[6-amino-2-(4-chloro-3-fluorophenyl)cyclohex-2-en-1-yl]methylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide (PubChem CID 145406475) has the molecular formula C22H20Cl2F2N4O2S2 and a molecular weight of 545.46 g/mol. Its IUPAC name is 4-[[6-amino-2-(4-chloro-3-fluorophenyl)cyclohex-2-en-1-yl]methylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[[6-amino-2-(4-chloro-3-fluorophenyl)cyclohex-2-en-1-yl]methylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
PubChem CID145406475
Molecular FormulaC22H20Cl2F2N4O2S2
Molecular Weight545.46 g/mol
Exact Mass544.04
IUPAC Name4-[[6-amino-2-(4-chloro-3-fluorophenyl)cyclohex-2-en-1-yl]methylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
SMILESNC1CCC=C(c2ccc(Cl)c(F)c2)C1CNc1cc(F)c(S(=O)(=O)Nc2cscn2)cc1Cl
InChIInChI=1S/C22H20Cl2F2N4O2S2/c23-15-5-4-12(6-17(15)25)13-2-1-3-19(27)14(13)9-28-20-8-18(26)21(7-16(20)24)34(31,32)30-22-10-33-11-29-22/h2,4-8,10-11,14,19,28,30H,1,3,9,27H2
InChIKeyZNZJYWKXPIPVJC-UHFFFAOYSA-N
XLogP5.76
TPSA97.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.46
LogP ≤ 55.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

5-chloro-2-fluoro-4-[[2-(4-fluorophenyl)cyclohex-2-en-1-yl]methylamino]-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 145406591
4-[[6-amino-2-(3-chlorophenyl)cyclohex-2-en-1-yl]methoxy]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 145406769
4-[[6-amino-2-(4-fluorophenyl)-6-methylcyclohex-2-en-1-yl]methoxy]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 145406682
2,5-difluoro-4-[[(1R,6R)-2-(4-fluorophenyl)-6-(methylamino)cyclohex-2-en-1-yl]methoxy]-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 145406295
4-[[5-(azetidin-1-ylmethyl)-2-fluorophenyl]methylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 155562317
5-chloro-4-[[2-(3,5-difluorophenyl)cyclohex-2-en-1-yl]methoxy]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 145406386
5-chloro-2-fluoro-4-[2-[3-(methylamino)pyrrolidin-1-yl]anilino]-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 135325244
4-[[(6R)-6-(dimethylamino)-2-(4-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-2,5-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 145406758
5-chloro-4-[[6-chloro-2-[3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]amino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 129135213
5-chloro-4-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-methylanilino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 160829238
4-[[5-[2-(azetidin-1-yl)ethyl]-2-fluorophenyl]methylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 134585454
4-[[6-amino-2-(4-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-5-chloro-2-fluoro-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide
CID 145406585

Frequently Asked Questions

What is the IUPAC name of 4-[[6-amino-2-(4-chloro-3-fluorophenyl)cyclohex-2-en-1-yl]methylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The IUPAC name of 4-[[6-amino-2-(4-chloro-3-fluorophenyl)cyclohex-2-en-1-yl]methylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide (CID 145406475) is 4-[[6-amino-2-(4-chloro-3-fluorophenyl)cyclohex-2-en-1-yl]methylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide.
What is the SMILES notation for 4-[[6-amino-2-(4-chloro-3-fluorophenyl)cyclohex-2-en-1-yl]methylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The canonical SMILES for 4-[[6-amino-2-(4-chloro-3-fluorophenyl)cyclohex-2-en-1-yl]methylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide is NC1CCC=C(c2ccc(Cl)c(F)c2)C1CNc1cc(F)c(S(=O)(=O)Nc2cscn2)cc1Cl.
What is the InChIKey of 4-[[6-amino-2-(4-chloro-3-fluorophenyl)cyclohex-2-en-1-yl]methylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The InChIKey is ZNZJYWKXPIPVJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2F2N4O2S2/c23-15-5-4-12(6-17(15)25)13-2-1-3-19(27)14(13)9-28-20-8-18(26)21(7-16(20)24)34(31,32)30-22-10-33-11-29-22/h2,4-8,10-11,14,19,28,30H,1,3,9,27H2.
What are the key properties of 4-[[6-amino-2-(4-chloro-3-fluorophenyl)cyclohex-2-en-1-yl]methylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide?
4-[[6-amino-2-(4-chloro-3-fluorophenyl)cyclohex-2-en-1-yl]methylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide has a molecular weight of 545.46 g/mol, XLogP of 5.76, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-amino-2-(4-chloro-3-fluorophenyl)cyclohex-2-en-1-yl]methylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide is sourced from PubChem (CID 145406475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).