2-chloro-N-[3,5-dimethyl-4-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]benzenesulfonamide

C28H29ClN6O3S — CID 174239711

IUPAC2-chloro-N-[3,5-dimethyl-4-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]benzenesulfonamide
SMILESCc1cc(NS(=O)(=O)c2ccccc2Cl)cc(C)c1Oc1ncccc1-c1ccnc(NC2CCCNC2)n1
InChIInChI=1S/C28H29ClN6O3S/c1-18-15-21(35-39(36,37)25-10-4-3-9-23(25)29)16-19(2)26(18)38-27-22(8-6-13-31-27)24-11-14-32-28(34-24)33-20-7-5-12-30-17-20/h3-4,6,8-11,13-16,20,30,35H,5,7,12,17H2,1-2H3,(H,32,33,34)
InChIKeyJICGIAOCSLJYNV-UHFFFAOYSA-N
MW565.10 g/mol
LogP5.57
Rot. Bonds8

About 2-chloro-N-[3,5-dimethyl-4-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]benzenesulfonamide

2-chloro-N-[3,5-dimethyl-4-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]benzenesulfonamide (PubChem CID 174239711) has the molecular formula C28H29ClN6O3S and a molecular weight of 565.10 g/mol. Its IUPAC name is 2-chloro-N-[3,5-dimethyl-4-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-[3,5-dimethyl-4-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]benzenesulfonamide
PubChem CID174239711
Molecular FormulaC28H29ClN6O3S
Molecular Weight565.10 g/mol
Exact Mass564.17
IUPAC Name2-chloro-N-[3,5-dimethyl-4-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]benzenesulfonamide
SMILESCc1cc(NS(=O)(=O)c2ccccc2Cl)cc(C)c1Oc1ncccc1-c1ccnc(NC2CCCNC2)n1
InChIInChI=1S/C28H29ClN6O3S/c1-18-15-21(35-39(36,37)25-10-4-3-9-23(25)29)16-19(2)26(18)38-27-22(8-6-13-31-27)24-11-14-32-28(34-24)33-20-7-5-12-30-17-20/h3-4,6,8-11,13-16,20,30,35H,5,7,12,17H2,1-2H3,(H,32,33,34)
InChIKeyJICGIAOCSLJYNV-UHFFFAOYSA-N
XLogP5.57
TPSA118.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.10
LogP ≤ 55.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

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-[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-methyl-3-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]benzenesulfonamide
CID 175115577
2-chloro-N-[2-fluoro-3-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]benzenesulfonamide
CID 146528172
N-[3-fluoro-5-methyl-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]butane-1-sulfonamide
CID 167358788
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
N-[3-methyl-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1-phenylmethanesulfonamide
CID 135327877
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-[[4-[2-[2-chloro-4-[(2-chlorophenyl)sulfonylamino]-6-fluorophenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]cyclohexyl]carbamic acid
CID 146451530
tert-butyl 3-[[4-[2-[5-[(2-chlorophenyl)sulfonylamino]-2-methylphenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 175112293
4-[2-[4-(3,3-difluorobutylsulfonylmethyl)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine
CID 158405755

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3,5-dimethyl-4-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]benzenesulfonamide?
The IUPAC name of 2-chloro-N-[3,5-dimethyl-4-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]benzenesulfonamide (CID 174239711) is 2-chloro-N-[3,5-dimethyl-4-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]benzenesulfonamide.
What is the SMILES notation for 2-chloro-N-[3,5-dimethyl-4-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]benzenesulfonamide?
The canonical SMILES for 2-chloro-N-[3,5-dimethyl-4-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]benzenesulfonamide is Cc1cc(NS(=O)(=O)c2ccccc2Cl)cc(C)c1Oc1ncccc1-c1ccnc(NC2CCCNC2)n1.
What is the InChIKey of 2-chloro-N-[3,5-dimethyl-4-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]benzenesulfonamide?
The InChIKey is JICGIAOCSLJYNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN6O3S/c1-18-15-21(35-39(36,37)25-10-4-3-9-23(25)29)16-19(2)26(18)38-27-22(8-6-13-31-27)24-11-14-32-28(34-24)33-20-7-5-12-30-17-20/h3-4,6,8-11,13-16,20,30,35H,5,7,12,17H2,1-2H3,(H,32,33,34).
What are the key properties of 2-chloro-N-[3,5-dimethyl-4-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]benzenesulfonamide?
2-chloro-N-[3,5-dimethyl-4-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]benzenesulfonamide has a molecular weight of 565.10 g/mol, XLogP of 5.57, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3,5-dimethyl-4-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]benzenesulfonamide is sourced from PubChem (CID 174239711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).