[[5-chloro-4-[[(1R,2R)-2-(dimethylamino)-4,4-difluorocyclohexyl]amino]-2-fluorophenyl]sulfonyl-(1,3-thiazol-2-yl)amino] formate

C18H20ClF3N4O4S2 — CID 146472105

IUPAC[[5-chloro-4-[[(1R,2R)-2-(dimethylamino)-4,4-difluorocyclohexyl]amino]-2-fluorophenyl]sulfonyl-(1,3-thiazol-2-yl)amino] formate
SMILESCN(C)[C@@H]1CC(F)(F)CC[C@H]1Nc1cc(F)c(S(=O)(=O)N(OC=O)c2nccs2)cc1Cl
InChIInChI=1S/C18H20ClF3N4O4S2/c1-25(2)15-9-18(21,22)4-3-13(15)24-14-8-12(20)16(7-11(14)19)32(28,29)26(30-10-27)17-23-5-6-31-17/h5-8,10,13,15,24H,3-4,9H2,1-2H3/t13-,15-/m1/s1
InChIKeyWEWCUYXZEZMEQI-UKRRQHHQSA-N
MW512.96 g/mol
LogP3.75
Rot. Bonds8

About [[5-chloro-4-[[(1R,2R)-2-(dimethylamino)-4,4-difluorocyclohexyl]amino]-2-fluorophenyl]sulfonyl-(1,3-thiazol-2-yl)amino] formate

[[5-chloro-4-[[(1R,2R)-2-(dimethylamino)-4,4-difluorocyclohexyl]amino]-2-fluorophenyl]sulfonyl-(1,3-thiazol-2-yl)amino] formate (PubChem CID 146472105) has the molecular formula C18H20ClF3N4O4S2 and a molecular weight of 512.96 g/mol. Its IUPAC name is [[5-chloro-4-[[(1R,2R)-2-(dimethylamino)-4,4-difluorocyclohexyl]amino]-2-fluorophenyl]sulfonyl-(1,3-thiazol-2-yl)amino] formate.

Molecular Properties

Compound Name[[5-chloro-4-[[(1R,2R)-2-(dimethylamino)-4,4-difluorocyclohexyl]amino]-2-fluorophenyl]sulfonyl-(1,3-thiazol-2-yl)amino] formate
PubChem CID146472105
Molecular FormulaC18H20ClF3N4O4S2
Molecular Weight512.96 g/mol
Exact Mass512.06
IUPAC Name[[5-chloro-4-[[(1R,2R)-2-(dimethylamino)-4,4-difluorocyclohexyl]amino]-2-fluorophenyl]sulfonyl-(1,3-thiazol-2-yl)amino] formate
SMILESCN(C)[C@@H]1CC(F)(F)CC[C@H]1Nc1cc(F)c(S(=O)(=O)N(OC=O)c2nccs2)cc1Cl
InChIInChI=1S/C18H20ClF3N4O4S2/c1-25(2)15-9-18(21,22)4-3-13(15)24-14-8-12(20)16(7-11(14)19)32(28,29)26(30-10-27)17-23-5-6-31-17/h5-8,10,13,15,24H,3-4,9H2,1-2H3/t13-,15-/m1/s1
InChIKeyWEWCUYXZEZMEQI-UKRRQHHQSA-N
XLogP3.75
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.96
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[5-chloro-4-[[(1R,2R)-2-(dimethylamino)-4,4-difluorocyclohexyl]amino]-2-fluorophenyl]sulfonyl-(1,3-thiazol-2-yl)amino] formate?
The IUPAC name of [[5-chloro-4-[[(1R,2R)-2-(dimethylamino)-4,4-difluorocyclohexyl]amino]-2-fluorophenyl]sulfonyl-(1,3-thiazol-2-yl)amino] formate (CID 146472105) is [[5-chloro-4-[[(1R,2R)-2-(dimethylamino)-4,4-difluorocyclohexyl]amino]-2-fluorophenyl]sulfonyl-(1,3-thiazol-2-yl)amino] formate.
What is the SMILES notation for [[5-chloro-4-[[(1R,2R)-2-(dimethylamino)-4,4-difluorocyclohexyl]amino]-2-fluorophenyl]sulfonyl-(1,3-thiazol-2-yl)amino] formate?
The canonical SMILES for [[5-chloro-4-[[(1R,2R)-2-(dimethylamino)-4,4-difluorocyclohexyl]amino]-2-fluorophenyl]sulfonyl-(1,3-thiazol-2-yl)amino] formate is CN(C)[C@@H]1CC(F)(F)CC[C@H]1Nc1cc(F)c(S(=O)(=O)N(OC=O)c2nccs2)cc1Cl.
What is the InChIKey of [[5-chloro-4-[[(1R,2R)-2-(dimethylamino)-4,4-difluorocyclohexyl]amino]-2-fluorophenyl]sulfonyl-(1,3-thiazol-2-yl)amino] formate?
The InChIKey is WEWCUYXZEZMEQI-UKRRQHHQSA-N. The full InChI is InChI=1S/C18H20ClF3N4O4S2/c1-25(2)15-9-18(21,22)4-3-13(15)24-14-8-12(20)16(7-11(14)19)32(28,29)26(30-10-27)17-23-5-6-31-17/h5-8,10,13,15,24H,3-4,9H2,1-2H3/t13-,15-/m1/s1.
What are the key properties of [[5-chloro-4-[[(1R,2R)-2-(dimethylamino)-4,4-difluorocyclohexyl]amino]-2-fluorophenyl]sulfonyl-(1,3-thiazol-2-yl)amino] formate?
[[5-chloro-4-[[(1R,2R)-2-(dimethylamino)-4,4-difluorocyclohexyl]amino]-2-fluorophenyl]sulfonyl-(1,3-thiazol-2-yl)amino] formate has a molecular weight of 512.96 g/mol, XLogP of 3.75, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[5-chloro-4-[[(1R,2R)-2-(dimethylamino)-4,4-difluorocyclohexyl]amino]-2-fluorophenyl]sulfonyl-(1,3-thiazol-2-yl)amino] formate is sourced from PubChem (CID 146472105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).