N-(1-benzylpiperidin-4-yl)-4-[(4-chloropyrimidin-2-yl)amino]-N-ethylbenzenesulfonamide

C24H28ClN5O2S — CID 91255738

IUPACN-(1-benzylpiperidin-4-yl)-4-[(4-chloropyrimidin-2-yl)amino]-N-ethylbenzenesulfonamide
SMILESCCN(C1CCN(Cc2ccccc2)CC1)S(=O)(=O)c1ccc(Nc2nccc(Cl)n2)cc1
InChIInChI=1S/C24H28ClN5O2S/c1-2-30(21-13-16-29(17-14-21)18-19-6-4-3-5-7-19)33(31,32)22-10-8-20(9-11-22)27-24-26-15-12-23(25)28-24/h3-12,15,21H,2,13-14,16-18H2,1H3,(H,26,27,28)
InChIKeyKXRPTCCZXDYPSO-UHFFFAOYSA-N
MW486.04 g/mol
LogP4.55
Rot. Bonds8

About N-(1-benzylpiperidin-4-yl)-4-[(4-chloropyrimidin-2-yl)amino]-N-ethylbenzenesulfonamide

N-(1-benzylpiperidin-4-yl)-4-[(4-chloropyrimidin-2-yl)amino]-N-ethylbenzenesulfonamide (PubChem CID 91255738) has the molecular formula C24H28ClN5O2S and a molecular weight of 486.04 g/mol. Its IUPAC name is N-(1-benzylpiperidin-4-yl)-4-[(4-chloropyrimidin-2-yl)amino]-N-ethylbenzenesulfonamide.

Molecular Properties

Compound NameN-(1-benzylpiperidin-4-yl)-4-[(4-chloropyrimidin-2-yl)amino]-N-ethylbenzenesulfonamide
PubChem CID91255738
Molecular FormulaC24H28ClN5O2S
Molecular Weight486.04 g/mol
Exact Mass485.17
IUPAC NameN-(1-benzylpiperidin-4-yl)-4-[(4-chloropyrimidin-2-yl)amino]-N-ethylbenzenesulfonamide
SMILESCCN(C1CCN(Cc2ccccc2)CC1)S(=O)(=O)c1ccc(Nc2nccc(Cl)n2)cc1
InChIInChI=1S/C24H28ClN5O2S/c1-2-30(21-13-16-29(17-14-21)18-19-6-4-3-5-7-19)33(31,32)22-10-8-20(9-11-22)27-24-26-15-12-23(25)28-24/h3-12,15,21H,2,13-14,16-18H2,1H3,(H,26,27,28)
InChIKeyKXRPTCCZXDYPSO-UHFFFAOYSA-N
XLogP4.55
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.04
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1-benzylpiperidin-4-yl)-4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-methylbenzenesulfonamide
CID 69118113
4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-[1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl]-N-methylbenzenesulfonamide
CID 143391644
4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 59828510
4-(4-benzylpiperazin-1-yl)-N-(4-propan-2-ylphenyl)pyrimidin-2-amine
CID 112896286
N-(1-benzylpiperidin-4-yl)-N-[(4-methoxyphenyl)methyl]-4-methylbenzenesulfonamide
CID 10205113
4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]-N-methyl-N-[1-(1H-pyrazol-4-ylmethyl)piperidin-4-yl]benzenesulfonamide
CID 59828445
N-cyclopropyl-N-ethyl-4-(methylamino)benzenesulfonamide
CID 43264442
N-(2-aminoethyl)-4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzenesulfonamide;hydrochloride
CID 69229290
4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)-N-[(1-methylpyrrol-2-yl)methyl]benzenesulfonamide
CID 59828378
6-chloro-N-cyclopropyl-N-ethylpyridine-3-sulfonamide
CID 43243310
5-(1-benzylpiperidin-4-yl)-N-(4-methylsulfonylphenyl)-2,6-naphthyridin-3-amine
CID 172600857
N-cyclopropyl-N-ethyl-4-(ethylamino)benzenesulfonamide
CID 62143418

Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpiperidin-4-yl)-4-[(4-chloropyrimidin-2-yl)amino]-N-ethylbenzenesulfonamide?
The IUPAC name of N-(1-benzylpiperidin-4-yl)-4-[(4-chloropyrimidin-2-yl)amino]-N-ethylbenzenesulfonamide (CID 91255738) is N-(1-benzylpiperidin-4-yl)-4-[(4-chloropyrimidin-2-yl)amino]-N-ethylbenzenesulfonamide.
What is the SMILES notation for N-(1-benzylpiperidin-4-yl)-4-[(4-chloropyrimidin-2-yl)amino]-N-ethylbenzenesulfonamide?
The canonical SMILES for N-(1-benzylpiperidin-4-yl)-4-[(4-chloropyrimidin-2-yl)amino]-N-ethylbenzenesulfonamide is CCN(C1CCN(Cc2ccccc2)CC1)S(=O)(=O)c1ccc(Nc2nccc(Cl)n2)cc1.
What is the InChIKey of N-(1-benzylpiperidin-4-yl)-4-[(4-chloropyrimidin-2-yl)amino]-N-ethylbenzenesulfonamide?
The InChIKey is KXRPTCCZXDYPSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN5O2S/c1-2-30(21-13-16-29(17-14-21)18-19-6-4-3-5-7-19)33(31,32)22-10-8-20(9-11-22)27-24-26-15-12-23(25)28-24/h3-12,15,21H,2,13-14,16-18H2,1H3,(H,26,27,28).
What are the key properties of N-(1-benzylpiperidin-4-yl)-4-[(4-chloropyrimidin-2-yl)amino]-N-ethylbenzenesulfonamide?
N-(1-benzylpiperidin-4-yl)-4-[(4-chloropyrimidin-2-yl)amino]-N-ethylbenzenesulfonamide has a molecular weight of 486.04 g/mol, XLogP of 4.55, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpiperidin-4-yl)-4-[(4-chloropyrimidin-2-yl)amino]-N-ethylbenzenesulfonamide is sourced from PubChem (CID 91255738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).