2-chloro-N-[5-[(E)-2-[2-[[4-(dimethylamino)cyclohexyl]amino]pyrimidin-5-yl]ethenyl]-6-methyl-2-pyridinyl]-3,4-difluorobenzenesulfonamide

C26H29ClF2N6O2S — CID 153110410

IUPAC2-chloro-N-[5-[(E)-2-[2-[[4-(dimethylamino)cyclohexyl]amino]pyrimidin-5-yl]ethenyl]-6-methyl-2-pyridinyl]-3,4-difluorobenzenesulfonamide
SMILESCc1nc(NS(=O)(=O)c2ccc(F)c(F)c2Cl)ccc1/C=C/c1cnc(NC2CCC(N(C)C)CC2)nc1
InChIInChI=1S/C26H29ClF2N6O2S/c1-16-18(6-13-23(32-16)34-38(36,37)22-12-11-21(28)25(29)24(22)27)5-4-17-14-30-26(31-15-17)33-19-7-9-20(10-8-19)35(2)3/h4-6,11-15,19-20H,7-10H2,1-3H3,(H,32,34)(H,30,31,33)/b5-4+
InChIKeyVSUVINLNIBYASG-SNAWJCMRSA-N
MW563.07 g/mol
LogP5.37
Rot. Bonds8

About 2-chloro-N-[5-[(E)-2-[2-[[4-(dimethylamino)cyclohexyl]amino]pyrimidin-5-yl]ethenyl]-6-methyl-2-pyridinyl]-3,4-difluorobenzenesulfonamide

2-chloro-N-[5-[(E)-2-[2-[[4-(dimethylamino)cyclohexyl]amino]pyrimidin-5-yl]ethenyl]-6-methyl-2-pyridinyl]-3,4-difluorobenzenesulfonamide (PubChem CID 153110410) has the molecular formula C26H29ClF2N6O2S and a molecular weight of 563.07 g/mol. Its IUPAC name is 2-chloro-N-[5-[(E)-2-[2-[[4-(dimethylamino)cyclohexyl]amino]pyrimidin-5-yl]ethenyl]-6-methyl-2-pyridinyl]-3,4-difluorobenzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-[5-[(E)-2-[2-[[4-(dimethylamino)cyclohexyl]amino]pyrimidin-5-yl]ethenyl]-6-methyl-2-pyridinyl]-3,4-difluorobenzenesulfonamide
PubChem CID153110410
Molecular FormulaC26H29ClF2N6O2S
Molecular Weight563.07 g/mol
Exact Mass562.17
IUPAC Name2-chloro-N-[5-[(E)-2-[2-[[4-(dimethylamino)cyclohexyl]amino]pyrimidin-5-yl]ethenyl]-6-methyl-2-pyridinyl]-3,4-difluorobenzenesulfonamide
SMILESCc1nc(NS(=O)(=O)c2ccc(F)c(F)c2Cl)ccc1/C=C/c1cnc(NC2CCC(N(C)C)CC2)nc1
InChIInChI=1S/C26H29ClF2N6O2S/c1-16-18(6-13-23(32-16)34-38(36,37)22-12-11-21(28)25(29)24(22)27)5-4-17-14-30-26(31-15-17)33-19-7-9-20(10-8-19)35(2)3/h4-6,11-15,19-20H,7-10H2,1-3H3,(H,32,34)(H,30,31,33)/b5-4+
InChIKeyVSUVINLNIBYASG-SNAWJCMRSA-N
XLogP5.37
TPSA100.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.07
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 2-chloro-N-[5-[(E)-2-[2-[[4-(dimethylamino)cyclohexyl]amino]pyrimidin-5-yl]ethenyl]-6-methyl-2-pyridinyl]-3,4-difluorobenzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[5-[(E)-2-[2-[[4-(dimethylamino)cyclohexyl]amino]pyrimidin-5-yl]ethenyl]-6-methyl-2-pyridinyl]-3,4-difluorobenzenesulfonamide?
The IUPAC name of 2-chloro-N-[5-[(E)-2-[2-[[4-(dimethylamino)cyclohexyl]amino]pyrimidin-5-yl]ethenyl]-6-methyl-2-pyridinyl]-3,4-difluorobenzenesulfonamide (CID 153110410) is 2-chloro-N-[5-[(E)-2-[2-[[4-(dimethylamino)cyclohexyl]amino]pyrimidin-5-yl]ethenyl]-6-methyl-2-pyridinyl]-3,4-difluorobenzenesulfonamide.
What is the SMILES notation for 2-chloro-N-[5-[(E)-2-[2-[[4-(dimethylamino)cyclohexyl]amino]pyrimidin-5-yl]ethenyl]-6-methyl-2-pyridinyl]-3,4-difluorobenzenesulfonamide?
The canonical SMILES for 2-chloro-N-[5-[(E)-2-[2-[[4-(dimethylamino)cyclohexyl]amino]pyrimidin-5-yl]ethenyl]-6-methyl-2-pyridinyl]-3,4-difluorobenzenesulfonamide is Cc1nc(NS(=O)(=O)c2ccc(F)c(F)c2Cl)ccc1/C=C/c1cnc(NC2CCC(N(C)C)CC2)nc1.
What is the InChIKey of 2-chloro-N-[5-[(E)-2-[2-[[4-(dimethylamino)cyclohexyl]amino]pyrimidin-5-yl]ethenyl]-6-methyl-2-pyridinyl]-3,4-difluorobenzenesulfonamide?
The InChIKey is VSUVINLNIBYASG-SNAWJCMRSA-N. The full InChI is InChI=1S/C26H29ClF2N6O2S/c1-16-18(6-13-23(32-16)34-38(36,37)22-12-11-21(28)25(29)24(22)27)5-4-17-14-30-26(31-15-17)33-19-7-9-20(10-8-19)35(2)3/h4-6,11-15,19-20H,7-10H2,1-3H3,(H,32,34)(H,30,31,33)/b5-4+.
What are the key properties of 2-chloro-N-[5-[(E)-2-[2-[[4-(dimethylamino)cyclohexyl]amino]pyrimidin-5-yl]ethenyl]-6-methyl-2-pyridinyl]-3,4-difluorobenzenesulfonamide?
2-chloro-N-[5-[(E)-2-[2-[[4-(dimethylamino)cyclohexyl]amino]pyrimidin-5-yl]ethenyl]-6-methyl-2-pyridinyl]-3,4-difluorobenzenesulfonamide has a molecular weight of 563.07 g/mol, XLogP of 5.37, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[5-[(E)-2-[2-[[4-(dimethylamino)cyclohexyl]amino]pyrimidin-5-yl]ethenyl]-6-methyl-2-pyridinyl]-3,4-difluorobenzenesulfonamide is sourced from PubChem (CID 153110410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).