N-methyl-4-[methyl(2,2,2-trifluoroethyl)amino]-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide

C16H17F3N6O2S — CID 54675334

IUPACN-methyl-4-[methyl(2,2,2-trifluoroethyl)amino]-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(N(C)CC(F)(F)F)c(Nc2ncnc3[nH]ccc23)c1
InChIInChI=1S/C16H17F3N6O2S/c1-20-28(26,27)10-3-4-13(25(2)8-16(17,18)19)12(7-10)24-15-11-5-6-21-14(11)22-9-23-15/h3-7,9,20H,8H2,1-2H3,(H2,21,22,23,24)
InChIKeyHKDUOAVEZWIVFG-UHFFFAOYSA-N
MW414.41 g/mol
LogP2.61
Rot. Bonds6

About N-methyl-4-[methyl(2,2,2-trifluoroethyl)amino]-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide

N-methyl-4-[methyl(2,2,2-trifluoroethyl)amino]-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide (PubChem CID 54675334) has the molecular formula C16H17F3N6O2S and a molecular weight of 414.41 g/mol. Its IUPAC name is N-methyl-4-[methyl(2,2,2-trifluoroethyl)amino]-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide.

Molecular Properties

Compound NameN-methyl-4-[methyl(2,2,2-trifluoroethyl)amino]-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide
PubChem CID54675334
Molecular FormulaC16H17F3N6O2S
Molecular Weight414.41 g/mol
Exact Mass414.11
IUPAC NameN-methyl-4-[methyl(2,2,2-trifluoroethyl)amino]-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(N(C)CC(F)(F)F)c(Nc2ncnc3[nH]ccc23)c1
InChIInChI=1S/C16H17F3N6O2S/c1-20-28(26,27)10-3-4-13(25(2)8-16(17,18)19)12(7-10)24-15-11-5-6-21-14(11)22-9-23-15/h3-7,9,20H,8H2,1-2H3,(H2,21,22,23,24)
InChIKeyHKDUOAVEZWIVFG-UHFFFAOYSA-N
XLogP2.61
TPSA103.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.41
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(5-Bromo-7h-Pyrrolo[2,3-D]pyrimidin-4-Yl)amino]-N-Methyl-4-(Morpholin-4-Yl)benzenesulfonamide
CID 70648683
3-[(5-Chloro-7h-Pyrrolo[2,3-D]pyrimidin-4-Yl)amino]-N-Methyl-4-(Morpholin-4-Yl)benzenesulfonamide
CID 70649546
N-(2-(dimethylamino)ethyl)-4-((4-(imidazo(1,2-a)pyridin-3-yl)pyrimidin-2-yl)amino)benzene-1-sulfonamide
CID 6539027
4-[(4-{2-Methylimidazo[1,2-a]pyridin-3-yl}pyrimidin-2-yl)amino]benzene-1-sulfonamide
CID 6539011
Sulfonamide deriv. 3a
CID 6539024
Sulfonamide deriv. 3e
CID 6539028
3-({4-[(1,2-dimethyl-1H-1,3-benzodiazol-5-yl)(methyl)amino]pyrimidin-2-yl}amino)benzene-1-sulfonamide
CID 10273854
Pyrrolopyrimidine 20
CID 23646632
3-({4-[(1,2-dimethyl-1H-1,3-benzodiazol-6-yl)(methyl)amino]pyrimidin-2-yl}amino)benzene-1-sulfonamide
CID 24949704
N-Methyl-3-(9h-Purin-6-Ylamino)benzenesulfonamide
CID 54675470
3-[(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-4-(dimethylamino)-N-methylbenzenesulfonamide
CID 54675374
4-(dimethylamino)-N-methyl-3-[[6-[3-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide
CID 54675501

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[methyl(2,2,2-trifluoroethyl)amino]-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide?
The IUPAC name of N-methyl-4-[methyl(2,2,2-trifluoroethyl)amino]-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide (CID 54675334) is N-methyl-4-[methyl(2,2,2-trifluoroethyl)amino]-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide.
What is the SMILES notation for N-methyl-4-[methyl(2,2,2-trifluoroethyl)amino]-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide?
The canonical SMILES for N-methyl-4-[methyl(2,2,2-trifluoroethyl)amino]-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide is CNS(=O)(=O)c1ccc(N(C)CC(F)(F)F)c(Nc2ncnc3[nH]ccc23)c1.
What is the InChIKey of N-methyl-4-[methyl(2,2,2-trifluoroethyl)amino]-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide?
The InChIKey is HKDUOAVEZWIVFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N6O2S/c1-20-28(26,27)10-3-4-13(25(2)8-16(17,18)19)12(7-10)24-15-11-5-6-21-14(11)22-9-23-15/h3-7,9,20H,8H2,1-2H3,(H2,21,22,23,24).
What are the key properties of N-methyl-4-[methyl(2,2,2-trifluoroethyl)amino]-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide?
N-methyl-4-[methyl(2,2,2-trifluoroethyl)amino]-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide has a molecular weight of 414.41 g/mol, XLogP of 2.61, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[methyl(2,2,2-trifluoroethyl)amino]-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide is sourced from PubChem (CID 54675334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).