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

C24H28ClN5O2S — CID 147997776

IUPACN-[4-[2-[2-[(4-aminocyclohexyl)amino]pyrimidin-5-yl]ethyl]phenyl]-2-chlorobenzenesulfonamide
SMILESNC1CCC(Nc2ncc(CCc3ccc(NS(=O)(=O)c4ccccc4Cl)cc3)cn2)CC1
InChIInChI=1S/C24H28ClN5O2S/c25-22-3-1-2-4-23(22)33(31,32)30-21-11-7-17(8-12-21)5-6-18-15-27-24(28-16-18)29-20-13-9-19(26)10-14-20/h1-4,7-8,11-12,15-16,19-20,30H,5-6,9-10,13-14,26H2,(H,27,28,29)
InChIKeyIWIPDTLKOIMKAX-UHFFFAOYSA-N
MW486.04 g/mol
LogP4.40
Rot. Bonds8

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

N-[4-[2-[2-[(4-aminocyclohexyl)amino]pyrimidin-5-yl]ethyl]phenyl]-2-chlorobenzenesulfonamide (PubChem CID 147997776) has the molecular formula C24H28ClN5O2S and a molecular weight of 486.04 g/mol. Its IUPAC name is N-[4-[2-[2-[(4-aminocyclohexyl)amino]pyrimidin-5-yl]ethyl]phenyl]-2-chlorobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[2-[2-[(4-aminocyclohexyl)amino]pyrimidin-5-yl]ethyl]phenyl]-2-chlorobenzenesulfonamide
PubChem CID147997776
Molecular FormulaC24H28ClN5O2S
Molecular Weight486.04 g/mol
Exact Mass485.17
IUPAC NameN-[4-[2-[2-[(4-aminocyclohexyl)amino]pyrimidin-5-yl]ethyl]phenyl]-2-chlorobenzenesulfonamide
SMILESNC1CCC(Nc2ncc(CCc3ccc(NS(=O)(=O)c4ccccc4Cl)cc3)cn2)CC1
InChIInChI=1S/C24H28ClN5O2S/c25-22-3-1-2-4-23(22)33(31,32)30-21-11-7-17(8-12-21)5-6-18-15-27-24(28-16-18)29-20-13-9-19(26)10-14-20/h1-4,7-8,11-12,15-16,19-20,30H,5-6,9-10,13-14,26H2,(H,27,28,29)
InChIKeyIWIPDTLKOIMKAX-UHFFFAOYSA-N
XLogP4.40
TPSA110.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.04
LogP ≤ 54.40
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]phenyl]-2-chlorobenzenesulfonamide?
The IUPAC name of N-[4-[2-[2-[(4-aminocyclohexyl)amino]pyrimidin-5-yl]ethyl]phenyl]-2-chlorobenzenesulfonamide (CID 147997776) is N-[4-[2-[2-[(4-aminocyclohexyl)amino]pyrimidin-5-yl]ethyl]phenyl]-2-chlorobenzenesulfonamide.
What is the SMILES notation for N-[4-[2-[2-[(4-aminocyclohexyl)amino]pyrimidin-5-yl]ethyl]phenyl]-2-chlorobenzenesulfonamide?
The canonical SMILES for N-[4-[2-[2-[(4-aminocyclohexyl)amino]pyrimidin-5-yl]ethyl]phenyl]-2-chlorobenzenesulfonamide is NC1CCC(Nc2ncc(CCc3ccc(NS(=O)(=O)c4ccccc4Cl)cc3)cn2)CC1.
What is the InChIKey of N-[4-[2-[2-[(4-aminocyclohexyl)amino]pyrimidin-5-yl]ethyl]phenyl]-2-chlorobenzenesulfonamide?
The InChIKey is IWIPDTLKOIMKAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN5O2S/c25-22-3-1-2-4-23(22)33(31,32)30-21-11-7-17(8-12-21)5-6-18-15-27-24(28-16-18)29-20-13-9-19(26)10-14-20/h1-4,7-8,11-12,15-16,19-20,30H,5-6,9-10,13-14,26H2,(H,27,28,29).
What are the key properties of N-[4-[2-[2-[(4-aminocyclohexyl)amino]pyrimidin-5-yl]ethyl]phenyl]-2-chlorobenzenesulfonamide?
N-[4-[2-[2-[(4-aminocyclohexyl)amino]pyrimidin-5-yl]ethyl]phenyl]-2-chlorobenzenesulfonamide has a molecular weight of 486.04 g/mol, XLogP of 4.40, 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]phenyl]-2-chlorobenzenesulfonamide is sourced from PubChem (CID 147997776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).