2-chloro-N-[3-methyl-4-[[5-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]methyl]phenyl]benzenesulfonamide

C26H27ClN6O2S2 — CID 176862379

IUPAC2-chloro-N-[3-methyl-4-[[5-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]methyl]phenyl]benzenesulfonamide
SMILESCc1cc(NS(=O)(=O)c2ccccc2Cl)ccc1Cc1ncsc1-c1ccnc(N[C@H]2CCCNC2)n1
InChIInChI=1S/C26H27ClN6O2S2/c1-17-13-19(33-37(34,35)24-7-3-2-6-21(24)27)9-8-18(17)14-23-25(36-16-30-23)22-10-12-29-26(32-22)31-20-5-4-11-28-15-20/h2-3,6-10,12-13,16,20,28,33H,4-5,11,14-15H2,1H3,(H,29,31,32)/t20-/m0/s1
InChIKeyNMKQDOKZYFAZCS-FQEVSTJZSA-N
MW555.13 g/mol
LogP5.12
Rot. Bonds8

About 2-chloro-N-[3-methyl-4-[[5-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]methyl]phenyl]benzenesulfonamide

2-chloro-N-[3-methyl-4-[[5-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]methyl]phenyl]benzenesulfonamide (PubChem CID 176862379) has the molecular formula C26H27ClN6O2S2 and a molecular weight of 555.13 g/mol. Its IUPAC name is 2-chloro-N-[3-methyl-4-[[5-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]methyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-[3-methyl-4-[[5-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]methyl]phenyl]benzenesulfonamide
PubChem CID176862379
Molecular FormulaC26H27ClN6O2S2
Molecular Weight555.13 g/mol
Exact Mass554.13
IUPAC Name2-chloro-N-[3-methyl-4-[[5-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]methyl]phenyl]benzenesulfonamide
SMILESCc1cc(NS(=O)(=O)c2ccccc2Cl)ccc1Cc1ncsc1-c1ccnc(N[C@H]2CCCNC2)n1
InChIInChI=1S/C26H27ClN6O2S2/c1-17-13-19(33-37(34,35)24-7-3-2-6-21(24)27)9-8-18(17)14-23-25(36-16-30-23)22-10-12-29-26(32-22)31-20-5-4-11-28-15-20/h2-3,6-10,12-13,16,20,28,33H,4-5,11,14-15H2,1H3,(H,29,31,32)/t20-/m0/s1
InChIKeyNMKQDOKZYFAZCS-FQEVSTJZSA-N
XLogP5.12
TPSA108.90 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.13
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-chloro-N-[3-methyl-4-[[5-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]methyl]phenyl]benzenesulfonamide with MolForge

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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-[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-[2-fluoro-4-[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]pyrazin-2-yl]oxyphenyl]benzenesulfonamide
CID 146425452
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
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
4-[4-[4-[(2-chlorophenyl)methylsulfonylmethyl]-3-fluorophenoxy]-1,3-thiazol-5-yl]-N-cyclohexylpyrimidin-2-amine;4-[4-[4-[(2-chlorophenyl)methylsulfonylmethyl]-3-fluorophenoxy]-1,3-thiazol-5-yl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 158428605
2-chloro-N-[3-[8-ethyl-2-(piperidin-3-ylamino)quinazolin-6-yl]-1H-indazol-7-yl]benzenesulfonamide
CID 166693751
N-[4-[[3-[2-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylphenyl]-2-chlorobenzenesulfonamide;hydrochloride
CID 156701860
2-chloro-N-(4-ethyl-3-methylphenyl)benzenesulfonamide
CID 70953981
N-[4-[2-[2-[(4-aminocyclohexyl)amino]pyrimidin-5-yl]ethyl]-3-methylphenyl]-2-chlorobenzenesulfonamide
CID 147822717

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-methyl-4-[[5-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]methyl]phenyl]benzenesulfonamide?
The IUPAC name of 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) is 2-chloro-N-[3-methyl-4-[[5-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]methyl]phenyl]benzenesulfonamide.
What is the SMILES notation for 2-chloro-N-[3-methyl-4-[[5-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]methyl]phenyl]benzenesulfonamide?
The canonical SMILES for 2-chloro-N-[3-methyl-4-[[5-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]methyl]phenyl]benzenesulfonamide is Cc1cc(NS(=O)(=O)c2ccccc2Cl)ccc1Cc1ncsc1-c1ccnc(N[C@H]2CCCNC2)n1.
What is the InChIKey of 2-chloro-N-[3-methyl-4-[[5-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]methyl]phenyl]benzenesulfonamide?
The InChIKey is NMKQDOKZYFAZCS-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H27ClN6O2S2/c1-17-13-19(33-37(34,35)24-7-3-2-6-21(24)27)9-8-18(17)14-23-25(36-16-30-23)22-10-12-29-26(32-22)31-20-5-4-11-28-15-20/h2-3,6-10,12-13,16,20,28,33H,4-5,11,14-15H2,1H3,(H,29,31,32)/t20-/m0/s1.
What are the key properties of 2-chloro-N-[3-methyl-4-[[5-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]methyl]phenyl]benzenesulfonamide?
2-chloro-N-[3-methyl-4-[[5-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]methyl]phenyl]benzenesulfonamide has a molecular weight of 555.13 g/mol, XLogP of 5.12, 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-methyl-4-[[5-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]methyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 176862379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).