[[5-chloro-4-[[(1S,2S)-2-[cyclobutyl(methyl)amino]cyclohexyl]amino]-2-fluorophenyl]sulfonyl-(1,3-thiazol-2-yl)amino] formate

C21H26ClFN4O4S2 — CID 146472161

IUPAC[[5-chloro-4-[[(1S,2S)-2-[cyclobutyl(methyl)amino]cyclohexyl]amino]-2-fluorophenyl]sulfonyl-(1,3-thiazol-2-yl)amino] formate
SMILESCN(C1CCC1)[C@H]1CCCC[C@@H]1Nc1cc(F)c(S(=O)(=O)N(OC=O)c2nccs2)cc1Cl
InChIInChI=1S/C21H26ClFN4O4S2/c1-26(14-5-4-6-14)19-8-3-2-7-17(19)25-18-12-16(23)20(11-15(18)22)33(29,30)27(31-13-28)21-24-9-10-32-21/h9-14,17,19,25H,2-8H2,1H3/t17-,19-/m0/s1
InChIKeyDVVPLSBZBWRZMJ-HKUYNNGSSA-N
MW517.05 g/mol
LogP4.43
Rot. Bonds9

About [[5-chloro-4-[[(1S,2S)-2-[cyclobutyl(methyl)amino]cyclohexyl]amino]-2-fluorophenyl]sulfonyl-(1,3-thiazol-2-yl)amino] formate

[[5-chloro-4-[[(1S,2S)-2-[cyclobutyl(methyl)amino]cyclohexyl]amino]-2-fluorophenyl]sulfonyl-(1,3-thiazol-2-yl)amino] formate (PubChem CID 146472161) has the molecular formula C21H26ClFN4O4S2 and a molecular weight of 517.05 g/mol. Its IUPAC name is [[5-chloro-4-[[(1S,2S)-2-[cyclobutyl(methyl)amino]cyclohexyl]amino]-2-fluorophenyl]sulfonyl-(1,3-thiazol-2-yl)amino] formate.

Molecular Properties

Compound Name[[5-chloro-4-[[(1S,2S)-2-[cyclobutyl(methyl)amino]cyclohexyl]amino]-2-fluorophenyl]sulfonyl-(1,3-thiazol-2-yl)amino] formate
PubChem CID146472161
Molecular FormulaC21H26ClFN4O4S2
Molecular Weight517.05 g/mol
Exact Mass516.11
IUPAC Name[[5-chloro-4-[[(1S,2S)-2-[cyclobutyl(methyl)amino]cyclohexyl]amino]-2-fluorophenyl]sulfonyl-(1,3-thiazol-2-yl)amino] formate
SMILESCN(C1CCC1)[C@H]1CCCC[C@@H]1Nc1cc(F)c(S(=O)(=O)N(OC=O)c2nccs2)cc1Cl
InChIInChI=1S/C21H26ClFN4O4S2/c1-26(14-5-4-6-14)19-8-3-2-7-17(19)25-18-12-16(23)20(11-15(18)22)33(29,30)27(31-13-28)21-24-9-10-32-21/h9-14,17,19,25H,2-8H2,1H3/t17-,19-/m0/s1
InChIKeyDVVPLSBZBWRZMJ-HKUYNNGSSA-N
XLogP4.43
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.05
LogP ≤ 54.43
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-[[(1S,2S)-2-[cyclobutyl(methyl)amino]cyclohexyl]amino]-2-fluorophenyl]sulfonyl-(1,3-thiazol-2-yl)amino] formate?
The IUPAC name of [[5-chloro-4-[[(1S,2S)-2-[cyclobutyl(methyl)amino]cyclohexyl]amino]-2-fluorophenyl]sulfonyl-(1,3-thiazol-2-yl)amino] formate (CID 146472161) is [[5-chloro-4-[[(1S,2S)-2-[cyclobutyl(methyl)amino]cyclohexyl]amino]-2-fluorophenyl]sulfonyl-(1,3-thiazol-2-yl)amino] formate.
What is the SMILES notation for [[5-chloro-4-[[(1S,2S)-2-[cyclobutyl(methyl)amino]cyclohexyl]amino]-2-fluorophenyl]sulfonyl-(1,3-thiazol-2-yl)amino] formate?
The canonical SMILES for [[5-chloro-4-[[(1S,2S)-2-[cyclobutyl(methyl)amino]cyclohexyl]amino]-2-fluorophenyl]sulfonyl-(1,3-thiazol-2-yl)amino] formate is CN(C1CCC1)[C@H]1CCCC[C@@H]1Nc1cc(F)c(S(=O)(=O)N(OC=O)c2nccs2)cc1Cl.
What is the InChIKey of [[5-chloro-4-[[(1S,2S)-2-[cyclobutyl(methyl)amino]cyclohexyl]amino]-2-fluorophenyl]sulfonyl-(1,3-thiazol-2-yl)amino] formate?
The InChIKey is DVVPLSBZBWRZMJ-HKUYNNGSSA-N. The full InChI is InChI=1S/C21H26ClFN4O4S2/c1-26(14-5-4-6-14)19-8-3-2-7-17(19)25-18-12-16(23)20(11-15(18)22)33(29,30)27(31-13-28)21-24-9-10-32-21/h9-14,17,19,25H,2-8H2,1H3/t17-,19-/m0/s1.
What are the key properties of [[5-chloro-4-[[(1S,2S)-2-[cyclobutyl(methyl)amino]cyclohexyl]amino]-2-fluorophenyl]sulfonyl-(1,3-thiazol-2-yl)amino] formate?
[[5-chloro-4-[[(1S,2S)-2-[cyclobutyl(methyl)amino]cyclohexyl]amino]-2-fluorophenyl]sulfonyl-(1,3-thiazol-2-yl)amino] formate has a molecular weight of 517.05 g/mol, XLogP of 4.43, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[5-chloro-4-[[(1S,2S)-2-[cyclobutyl(methyl)amino]cyclohexyl]amino]-2-fluorophenyl]sulfonyl-(1,3-thiazol-2-yl)amino] formate is sourced from PubChem (CID 146472161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).