1-chloro-N-[3-cyano-4-[[(2R)-4-(dimethylamino)-1-(4-fluorophenyl)sulfanylbutan-2-yl]amino]phenyl]sulfonylcyclohexane-1-carboxamide

C26H32ClFN4O3S2 — CID 171543197

IUPAC1-chloro-N-[3-cyano-4-[[(2R)-4-(dimethylamino)-1-(4-fluorophenyl)sulfanylbutan-2-yl]amino]phenyl]sulfonylcyclohexane-1-carboxamide
SMILESCN(C)CC[C@H](CSc1ccc(F)cc1)Nc1ccc(S(=O)(=O)NC(=O)C2(Cl)CCCCC2)cc1C#N
InChIInChI=1S/C26H32ClFN4O3S2/c1-32(2)15-12-21(18-36-22-8-6-20(28)7-9-22)30-24-11-10-23(16-19(24)17-29)37(34,35)31-25(33)26(27)13-4-3-5-14-26/h6-11,16,21,30H,3-5,12-15,18H2,1-2H3,(H,31,33)/t21-/m1/s1
InChIKeyBZQAVOWLWMASOV-OAQYLSRUSA-N
MW567.15 g/mol
LogP4.97
Rot. Bonds11

About 1-chloro-N-[3-cyano-4-[[(2R)-4-(dimethylamino)-1-(4-fluorophenyl)sulfanylbutan-2-yl]amino]phenyl]sulfonylcyclohexane-1-carboxamide

1-chloro-N-[3-cyano-4-[[(2R)-4-(dimethylamino)-1-(4-fluorophenyl)sulfanylbutan-2-yl]amino]phenyl]sulfonylcyclohexane-1-carboxamide (PubChem CID 171543197) has the molecular formula C26H32ClFN4O3S2 and a molecular weight of 567.15 g/mol. Its IUPAC name is 1-chloro-N-[3-cyano-4-[[(2R)-4-(dimethylamino)-1-(4-fluorophenyl)sulfanylbutan-2-yl]amino]phenyl]sulfonylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name1-chloro-N-[3-cyano-4-[[(2R)-4-(dimethylamino)-1-(4-fluorophenyl)sulfanylbutan-2-yl]amino]phenyl]sulfonylcyclohexane-1-carboxamide
PubChem CID171543197
Molecular FormulaC26H32ClFN4O3S2
Molecular Weight567.15 g/mol
Exact Mass566.16
IUPAC Name1-chloro-N-[3-cyano-4-[[(2R)-4-(dimethylamino)-1-(4-fluorophenyl)sulfanylbutan-2-yl]amino]phenyl]sulfonylcyclohexane-1-carboxamide
SMILESCN(C)CC[C@H](CSc1ccc(F)cc1)Nc1ccc(S(=O)(=O)NC(=O)C2(Cl)CCCCC2)cc1C#N
InChIInChI=1S/C26H32ClFN4O3S2/c1-32(2)15-12-21(18-36-22-8-6-20(28)7-9-22)30-24-11-10-23(16-19(24)17-29)37(34,35)31-25(33)26(27)13-4-3-5-14-26/h6-11,16,21,30H,3-5,12-15,18H2,1-2H3,(H,31,33)/t21-/m1/s1
InChIKeyBZQAVOWLWMASOV-OAQYLSRUSA-N
XLogP4.97
TPSA102.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.15
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-N-[3-cyano-4-[[(2R)-4-(dimethylamino)-1-(4-fluorophenyl)sulfanylbutan-2-yl]amino]phenyl]sulfonylcyclohexane-1-carboxamide?
The IUPAC name of 1-chloro-N-[3-cyano-4-[[(2R)-4-(dimethylamino)-1-(4-fluorophenyl)sulfanylbutan-2-yl]amino]phenyl]sulfonylcyclohexane-1-carboxamide (CID 171543197) is 1-chloro-N-[3-cyano-4-[[(2R)-4-(dimethylamino)-1-(4-fluorophenyl)sulfanylbutan-2-yl]amino]phenyl]sulfonylcyclohexane-1-carboxamide.
What is the SMILES notation for 1-chloro-N-[3-cyano-4-[[(2R)-4-(dimethylamino)-1-(4-fluorophenyl)sulfanylbutan-2-yl]amino]phenyl]sulfonylcyclohexane-1-carboxamide?
The canonical SMILES for 1-chloro-N-[3-cyano-4-[[(2R)-4-(dimethylamino)-1-(4-fluorophenyl)sulfanylbutan-2-yl]amino]phenyl]sulfonylcyclohexane-1-carboxamide is CN(C)CC[C@H](CSc1ccc(F)cc1)Nc1ccc(S(=O)(=O)NC(=O)C2(Cl)CCCCC2)cc1C#N.
What is the InChIKey of 1-chloro-N-[3-cyano-4-[[(2R)-4-(dimethylamino)-1-(4-fluorophenyl)sulfanylbutan-2-yl]amino]phenyl]sulfonylcyclohexane-1-carboxamide?
The InChIKey is BZQAVOWLWMASOV-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H32ClFN4O3S2/c1-32(2)15-12-21(18-36-22-8-6-20(28)7-9-22)30-24-11-10-23(16-19(24)17-29)37(34,35)31-25(33)26(27)13-4-3-5-14-26/h6-11,16,21,30H,3-5,12-15,18H2,1-2H3,(H,31,33)/t21-/m1/s1.
What are the key properties of 1-chloro-N-[3-cyano-4-[[(2R)-4-(dimethylamino)-1-(4-fluorophenyl)sulfanylbutan-2-yl]amino]phenyl]sulfonylcyclohexane-1-carboxamide?
1-chloro-N-[3-cyano-4-[[(2R)-4-(dimethylamino)-1-(4-fluorophenyl)sulfanylbutan-2-yl]amino]phenyl]sulfonylcyclohexane-1-carboxamide has a molecular weight of 567.15 g/mol, XLogP of 4.97, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-N-[3-cyano-4-[[(2R)-4-(dimethylamino)-1-(4-fluorophenyl)sulfanylbutan-2-yl]amino]phenyl]sulfonylcyclohexane-1-carboxamide is sourced from PubChem (CID 171543197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).