5-chloro-4-[[(1S,2S,4S)-4-(3-cyclopropyloxyphenyl)-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide

C27H31ClFN5O3S — CID 139443929

IUPAC5-chloro-4-[[(1S,2S,4S)-4-(3-cyclopropyloxyphenyl)-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
SMILESCN(C)[C@H]1C[C@@H](c2cccc(OC3CC3)c2)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl
InChIInChI=1S/C27H31ClFN5O3S/c1-34(2)25-13-18(17-4-3-5-20(12-17)37-19-7-8-19)6-9-23(25)32-24-15-22(29)26(14-21(24)28)38(35,36)33-27-10-11-30-16-31-27/h3-5,10-12,14-16,18-19,23,25,32H,6-9,13H2,1-2H3,(H,30,31,33)/t18-,23-,25-/m0/s1
InChIKeyJSVPPMMNZVUHCM-WYRQLCSISA-N
MW560.10 g/mol
LogP5.29
Rot. Bonds9

About 5-chloro-4-[[(1S,2S,4S)-4-(3-cyclopropyloxyphenyl)-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide

5-chloro-4-[[(1S,2S,4S)-4-(3-cyclopropyloxyphenyl)-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide (PubChem CID 139443929) has the molecular formula C27H31ClFN5O3S and a molecular weight of 560.10 g/mol. Its IUPAC name is 5-chloro-4-[[(1S,2S,4S)-4-(3-cyclopropyloxyphenyl)-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide.

Molecular Properties

Compound Name5-chloro-4-[[(1S,2S,4S)-4-(3-cyclopropyloxyphenyl)-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
PubChem CID139443929
Molecular FormulaC27H31ClFN5O3S
Molecular Weight560.10 g/mol
Exact Mass559.18
IUPAC Name5-chloro-4-[[(1S,2S,4S)-4-(3-cyclopropyloxyphenyl)-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
SMILESCN(C)[C@H]1C[C@@H](c2cccc(OC3CC3)c2)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl
InChIInChI=1S/C27H31ClFN5O3S/c1-34(2)25-13-18(17-4-3-5-20(12-17)37-19-7-8-19)6-9-23(25)32-24-15-22(29)26(14-21(24)28)38(35,36)33-27-10-11-30-16-31-27/h3-5,10-12,14-16,18-19,23,25,32H,6-9,13H2,1-2H3,(H,30,31,33)/t18-,23-,25-/m0/s1
InChIKeyJSVPPMMNZVUHCM-WYRQLCSISA-N
XLogP5.29
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.10
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-chloro-4-[[(1S,2S,4S)-4-(3-cyclopropyloxyphenyl)-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[[(1S,2S,4S)-4-(3-cyclopropyloxyphenyl)-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The IUPAC name of 5-chloro-4-[[(1S,2S,4S)-4-(3-cyclopropyloxyphenyl)-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide (CID 139443929) is 5-chloro-4-[[(1S,2S,4S)-4-(3-cyclopropyloxyphenyl)-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide.
What is the SMILES notation for 5-chloro-4-[[(1S,2S,4S)-4-(3-cyclopropyloxyphenyl)-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The canonical SMILES for 5-chloro-4-[[(1S,2S,4S)-4-(3-cyclopropyloxyphenyl)-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide is CN(C)[C@H]1C[C@@H](c2cccc(OC3CC3)c2)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl.
What is the InChIKey of 5-chloro-4-[[(1S,2S,4S)-4-(3-cyclopropyloxyphenyl)-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The InChIKey is JSVPPMMNZVUHCM-WYRQLCSISA-N. The full InChI is InChI=1S/C27H31ClFN5O3S/c1-34(2)25-13-18(17-4-3-5-20(12-17)37-19-7-8-19)6-9-23(25)32-24-15-22(29)26(14-21(24)28)38(35,36)33-27-10-11-30-16-31-27/h3-5,10-12,14-16,18-19,23,25,32H,6-9,13H2,1-2H3,(H,30,31,33)/t18-,23-,25-/m0/s1.
What are the key properties of 5-chloro-4-[[(1S,2S,4S)-4-(3-cyclopropyloxyphenyl)-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
5-chloro-4-[[(1S,2S,4S)-4-(3-cyclopropyloxyphenyl)-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide has a molecular weight of 560.10 g/mol, XLogP of 5.29, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[[(1S,2S,4S)-4-(3-cyclopropyloxyphenyl)-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide is sourced from PubChem (CID 139443929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).