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

C27H27ClN6O3S — CID 146451535

IUPAC2-chloro-N-[4-methyl-3-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]benzenesulfonamide
SMILESCc1ccc(NS(=O)(=O)c2ccccc2Cl)cc1Oc1ncccc1-c1ccnc(N[C@H]2CCCNC2)n1
InChIInChI=1S/C27H27ClN6O3S/c1-18-10-11-19(34-38(35,36)25-9-3-2-8-22(25)28)16-24(18)37-26-21(7-5-14-30-26)23-12-15-31-27(33-23)32-20-6-4-13-29-17-20/h2-3,5,7-12,14-16,20,29,34H,4,6,13,17H2,1H3,(H,31,32,33)/t20-/m0/s1
InChIKeyCOTAUSLNCGBIPV-FQEVSTJZSA-N
MW551.07 g/mol
LogP5.26
Rot. Bonds8

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

2-chloro-N-[4-methyl-3-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]benzenesulfonamide (PubChem CID 146451535) has the molecular formula C27H27ClN6O3S and a molecular weight of 551.07 g/mol. Its IUPAC name is 2-chloro-N-[4-methyl-3-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-[4-methyl-3-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]benzenesulfonamide
PubChem CID146451535
Molecular FormulaC27H27ClN6O3S
Molecular Weight551.07 g/mol
Exact Mass550.16
IUPAC Name2-chloro-N-[4-methyl-3-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]benzenesulfonamide
SMILESCc1ccc(NS(=O)(=O)c2ccccc2Cl)cc1Oc1ncccc1-c1ccnc(N[C@H]2CCCNC2)n1
InChIInChI=1S/C27H27ClN6O3S/c1-18-10-11-19(34-38(35,36)25-9-3-2-8-22(25)28)16-24(18)37-26-21(7-5-14-30-26)23-12-15-31-27(33-23)32-20-6-4-13-29-17-20/h2-3,5,7-12,14-16,20,29,34H,4,6,13,17H2,1H3,(H,31,32,33)/t20-/m0/s1
InChIKeyCOTAUSLNCGBIPV-FQEVSTJZSA-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-[3,5-dimethyl-4-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]benzenesulfonamide
CID 174239711
2-chloro-N-[2-methyl-3-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]benzenesulfonamide
CID 175115577
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-[2-fluoro-3-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]benzenesulfonamide
CID 146528172
tert-butyl 3-[[4-[2-[5-[(2-chlorophenyl)sulfonylamino]-2-methylphenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 175112293
N-[4-[[3-[2-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylphenyl]-2-chlorobenzenesulfonamide;hydrochloride
CID 156701860
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
2-chloro-N-[3-methyl-4-[[5-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]methyl]phenyl]benzenesulfonamide
CID 176862379
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
4-[2-[2-methyl-5-[(S)-phenyl-(sulfinoamino)methyl]phenoxy]-3-pyridinyl]-2-[[(3S)-piperidin-3-yl]amino]pyrimidine
CID 174239741
N-[3-methyl-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1-phenylmethanesulfonamide
CID 135327877
[4-[[4-[2-[2-chloro-4-[(2-chlorophenyl)sulfonylamino]-6-fluorophenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]cyclohexyl]carbamic acid
CID 146451530

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-methyl-3-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]benzenesulfonamide?
The IUPAC name of 2-chloro-N-[4-methyl-3-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]benzenesulfonamide (CID 146451535) is 2-chloro-N-[4-methyl-3-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]benzenesulfonamide.
What is the SMILES notation for 2-chloro-N-[4-methyl-3-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]benzenesulfonamide?
The canonical SMILES for 2-chloro-N-[4-methyl-3-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]benzenesulfonamide is Cc1ccc(NS(=O)(=O)c2ccccc2Cl)cc1Oc1ncccc1-c1ccnc(N[C@H]2CCCNC2)n1.
What is the InChIKey of 2-chloro-N-[4-methyl-3-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]benzenesulfonamide?
The InChIKey is COTAUSLNCGBIPV-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H27ClN6O3S/c1-18-10-11-19(34-38(35,36)25-9-3-2-8-22(25)28)16-24(18)37-26-21(7-5-14-30-26)23-12-15-31-27(33-23)32-20-6-4-13-29-17-20/h2-3,5,7-12,14-16,20,29,34H,4,6,13,17H2,1H3,(H,31,32,33)/t20-/m0/s1.
What are the key properties of 2-chloro-N-[4-methyl-3-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]benzenesulfonamide?
2-chloro-N-[4-methyl-3-[[3-[2-[[(3S)-piperidin-3-yl]amino]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-[4-methyl-3-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]benzenesulfonamide is sourced from PubChem (CID 146451535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).