N-[4-[2-[2-[(4-aminocyclohexyl)amino]pyrimidin-5-yl]ethyl]-3-methylphenyl]-2-chlorobenzenesulfonamide

C25H30ClN5O2S — CID 147822717

IUPACN-[4-[2-[2-[(4-aminocyclohexyl)amino]pyrimidin-5-yl]ethyl]-3-methylphenyl]-2-chlorobenzenesulfonamide
SMILESCc1cc(NS(=O)(=O)c2ccccc2Cl)ccc1CCc1cnc(NC2CCC(N)CC2)nc1
InChIInChI=1S/C25H30ClN5O2S/c1-17-14-22(31-34(32,33)24-5-3-2-4-23(24)26)11-8-19(17)7-6-18-15-28-25(29-16-18)30-21-12-9-20(27)10-13-21/h2-5,8,11,14-16,20-21,31H,6-7,9-10,12-13,27H2,1H3,(H,28,29,30)
InChIKeyHPNXYBQZFSJNLD-UHFFFAOYSA-N
MW500.07 g/mol
LogP4.71
Rot. Bonds8

About N-[4-[2-[2-[(4-aminocyclohexyl)amino]pyrimidin-5-yl]ethyl]-3-methylphenyl]-2-chlorobenzenesulfonamide

N-[4-[2-[2-[(4-aminocyclohexyl)amino]pyrimidin-5-yl]ethyl]-3-methylphenyl]-2-chlorobenzenesulfonamide (PubChem CID 147822717) has the molecular formula C25H30ClN5O2S and a molecular weight of 500.07 g/mol. Its IUPAC name is N-[4-[2-[2-[(4-aminocyclohexyl)amino]pyrimidin-5-yl]ethyl]-3-methylphenyl]-2-chlorobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[2-[2-[(4-aminocyclohexyl)amino]pyrimidin-5-yl]ethyl]-3-methylphenyl]-2-chlorobenzenesulfonamide
PubChem CID147822717
Molecular FormulaC25H30ClN5O2S
Molecular Weight500.07 g/mol
Exact Mass499.18
IUPAC NameN-[4-[2-[2-[(4-aminocyclohexyl)amino]pyrimidin-5-yl]ethyl]-3-methylphenyl]-2-chlorobenzenesulfonamide
SMILESCc1cc(NS(=O)(=O)c2ccccc2Cl)ccc1CCc1cnc(NC2CCC(N)CC2)nc1
InChIInChI=1S/C25H30ClN5O2S/c1-17-14-22(31-34(32,33)24-5-3-2-4-23(24)26)11-8-19(17)7-6-18-15-28-25(29-16-18)30-21-12-9-20(27)10-13-21/h2-5,8,11,14-16,20-21,31H,6-7,9-10,12-13,27H2,1H3,(H,28,29,30)
InChIKeyHPNXYBQZFSJNLD-UHFFFAOYSA-N
XLogP4.71
TPSA110.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.07
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[2-[(4-aminocyclohexyl)amino]pyrimidin-5-yl]ethyl]-3-methylphenyl]-2-chlorobenzenesulfonamide?
The IUPAC name of N-[4-[2-[2-[(4-aminocyclohexyl)amino]pyrimidin-5-yl]ethyl]-3-methylphenyl]-2-chlorobenzenesulfonamide (CID 147822717) is N-[4-[2-[2-[(4-aminocyclohexyl)amino]pyrimidin-5-yl]ethyl]-3-methylphenyl]-2-chlorobenzenesulfonamide.
What is the SMILES notation for N-[4-[2-[2-[(4-aminocyclohexyl)amino]pyrimidin-5-yl]ethyl]-3-methylphenyl]-2-chlorobenzenesulfonamide?
The canonical SMILES for N-[4-[2-[2-[(4-aminocyclohexyl)amino]pyrimidin-5-yl]ethyl]-3-methylphenyl]-2-chlorobenzenesulfonamide is Cc1cc(NS(=O)(=O)c2ccccc2Cl)ccc1CCc1cnc(NC2CCC(N)CC2)nc1.
What is the InChIKey of N-[4-[2-[2-[(4-aminocyclohexyl)amino]pyrimidin-5-yl]ethyl]-3-methylphenyl]-2-chlorobenzenesulfonamide?
The InChIKey is HPNXYBQZFSJNLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN5O2S/c1-17-14-22(31-34(32,33)24-5-3-2-4-23(24)26)11-8-19(17)7-6-18-15-28-25(29-16-18)30-21-12-9-20(27)10-13-21/h2-5,8,11,14-16,20-21,31H,6-7,9-10,12-13,27H2,1H3,(H,28,29,30).
What are the key properties of N-[4-[2-[2-[(4-aminocyclohexyl)amino]pyrimidin-5-yl]ethyl]-3-methylphenyl]-2-chlorobenzenesulfonamide?
N-[4-[2-[2-[(4-aminocyclohexyl)amino]pyrimidin-5-yl]ethyl]-3-methylphenyl]-2-chlorobenzenesulfonamide has a molecular weight of 500.07 g/mol, XLogP of 4.71, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[2-[(4-aminocyclohexyl)amino]pyrimidin-5-yl]ethyl]-3-methylphenyl]-2-chlorobenzenesulfonamide is sourced from PubChem (CID 147822717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).