2-chloro-N-[2-methyl-3-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]benzenesulfonamide

C27H27ClN6O3S — CID 175115577

IUPAC2-chloro-N-[2-methyl-3-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]benzenesulfonamide
SMILESCc1c(NS(=O)(=O)c2ccccc2Cl)cccc1Oc1ncccc1-c1ccnc(NC2CCCNC2)n1
InChIInChI=1S/C27H27ClN6O3S/c1-18-22(34-38(35,36)25-12-3-2-9-21(25)28)10-4-11-24(18)37-26-20(8-6-15-30-26)23-13-16-31-27(33-23)32-19-7-5-14-29-17-19/h2-4,6,8-13,15-16,19,29,34H,5,7,14,17H2,1H3,(H,31,32,33)
InChIKeyNOEVDTYRTVXJCW-UHFFFAOYSA-N
MW551.07 g/mol
LogP5.26
Rot. Bonds8

About 2-chloro-N-[2-methyl-3-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]benzenesulfonamide

2-chloro-N-[2-methyl-3-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]benzenesulfonamide (PubChem CID 175115577) has the molecular formula C27H27ClN6O3S and a molecular weight of 551.07 g/mol. Its IUPAC name is 2-chloro-N-[2-methyl-3-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-[2-methyl-3-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]benzenesulfonamide
PubChem CID175115577
Molecular FormulaC27H27ClN6O3S
Molecular Weight551.07 g/mol
Exact Mass550.16
IUPAC Name2-chloro-N-[2-methyl-3-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]benzenesulfonamide
SMILESCc1c(NS(=O)(=O)c2ccccc2Cl)cccc1Oc1ncccc1-c1ccnc(NC2CCCNC2)n1
InChIInChI=1S/C27H27ClN6O3S/c1-18-22(34-38(35,36)25-12-3-2-9-21(25)28)10-4-11-24(18)37-26-20(8-6-15-30-26)23-13-16-31-27(33-23)32-19-7-5-14-29-17-19/h2-4,6,8-13,15-16,19,29,34H,5,7,14,17H2,1H3,(H,31,32,33)
InChIKeyNOEVDTYRTVXJCW-UHFFFAOYSA-N
XLogP5.26
TPSA118.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.07
LogP ≤ 55.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

2-chloro-N-[2-fluoro-3-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]benzenesulfonamide
CID 146528172
2-chloro-N-[6-methyl-5-[[3-[2-[[(3R)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]benzenesulfonamide
CID 125314258
2-chloro-N-[4-methyl-3-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]benzenesulfonamide
CID 146451535
2-chloro-N-[3,5-dimethyl-4-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]benzenesulfonamide
CID 174239711
2-chloro-N-[6-methyl-5-[4-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]pyridazin-3-yl]oxynaphthalen-1-yl]benzenesulfonamide;hydrochloride
CID 156700299
N-[2,3-difluoro-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-(trifluoromethoxy)benzenesulfonamide
CID 146529208
2-chloro-N-[2-fluoro-4-[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]pyrazin-2-yl]oxyphenyl]benzenesulfonamide
CID 146425452
N-[4-[[3-[2-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-5-chloro-2-fluorophenyl]-2-chlorobenzenesulfonamide;dihydrochloride
CID 154853051
N-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]propane-1-sulfonamide
CID 135327224
2-methyl-N-[6-methyl-5-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1,3-thiazole-5-sulfonamide
CID 135327749
N-[2-chloro-6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]propane-1-sulfonamide
CID 135327764
(1R)-N-[6-methyl-5-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1-phenylethanesulfonamide
CID 135326845

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-methyl-3-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]benzenesulfonamide?
The IUPAC name of 2-chloro-N-[2-methyl-3-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]benzenesulfonamide (CID 175115577) is 2-chloro-N-[2-methyl-3-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]benzenesulfonamide.
What is the SMILES notation for 2-chloro-N-[2-methyl-3-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]benzenesulfonamide?
The canonical SMILES for 2-chloro-N-[2-methyl-3-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]benzenesulfonamide is Cc1c(NS(=O)(=O)c2ccccc2Cl)cccc1Oc1ncccc1-c1ccnc(NC2CCCNC2)n1.
What is the InChIKey of 2-chloro-N-[2-methyl-3-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]benzenesulfonamide?
The InChIKey is NOEVDTYRTVXJCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN6O3S/c1-18-22(34-38(35,36)25-12-3-2-9-21(25)28)10-4-11-24(18)37-26-20(8-6-15-30-26)23-13-16-31-27(33-23)32-19-7-5-14-29-17-19/h2-4,6,8-13,15-16,19,29,34H,5,7,14,17H2,1H3,(H,31,32,33).
What are the key properties of 2-chloro-N-[2-methyl-3-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]benzenesulfonamide?
2-chloro-N-[2-methyl-3-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]benzenesulfonamide has a molecular weight of 551.07 g/mol, XLogP of 5.26, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-methyl-3-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]benzenesulfonamide is sourced from PubChem (CID 175115577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).