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

C14H12F3N5O3S — CID 67995988

IUPACN-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-4-(trifluoromethoxy)benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(OC(F)(F)F)c(Nc2ncnc3[nH]ccc23)c1
InChIInChI=1S/C14H12F3N5O3S/c1-18-26(23,24)8-2-3-11(25-14(15,16)17)10(6-8)22-13-9-4-5-19-12(9)20-7-21-13/h2-7,18H,1H3,(H2,19,20,21,22)
InChIKeyLXUQEHALWLNQOH-UHFFFAOYSA-N
MW387.34 g/mol
LogP2.51
Rot. Bonds5

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

N-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-4-(trifluoromethoxy)benzenesulfonamide (PubChem CID 67995988) has the molecular formula C14H12F3N5O3S and a molecular weight of 387.34 g/mol. Its IUPAC name is N-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-4-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-4-(trifluoromethoxy)benzenesulfonamide
PubChem CID67995988
Molecular FormulaC14H12F3N5O3S
Molecular Weight387.34 g/mol
Exact Mass387.06
IUPAC NameN-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-4-(trifluoromethoxy)benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(OC(F)(F)F)c(Nc2ncnc3[nH]ccc23)c1
InChIInChI=1S/C14H12F3N5O3S/c1-18-26(23,24)8-2-3-11(25-14(15,16)17)10(6-8)22-13-9-4-5-19-12(9)20-7-21-13/h2-7,18H,1H3,(H2,19,20,21,22)
InChIKeyLXUQEHALWLNQOH-UHFFFAOYSA-N
XLogP2.51
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.34
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[5-(5-chloro-3-methylpyrrolo[2,3-b]pyridin-1-yl)sulfonyl-2-methoxyphenyl]-1-methylpiperidin-4-amine
CID 51002362
N-[5-(5-chloro-3-methylpyrrolo[2,3-b]pyridin-1-yl)sulfonyl-2-methoxyphenyl]piperidin-4-amine;hydrochloride
CID 71451921
N-(4-(Trifluoromethoxy)phenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 49781877
N-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-4-(2,2,2-trifluoroethoxy)benzenesulfonamide
CID 67996131
4-hydroxy-N-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide
CID 67996300
3-[[6-[(5-chloropyridin-2-yl)amino]pyrimidin-4-yl]amino]-N-methyl-4-(trifluoromethoxy)benzenesulfonamide
CID 68304251
4-ethoxy-N-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide
CID 70648399
3-[[5-(4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
CID 70649115
N-[(7R)-5-(4-methoxyphenyl)sulfonyl-5-azaspiro[2.4]heptan-7-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 118911588
2-N-(2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 121320413
N-[(3R)-1-(4-methoxyphenyl)sulfonylpyrrolidin-3-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 134537028
US10966980, Example 166
CID 118868761

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-4-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-4-(trifluoromethoxy)benzenesulfonamide (CID 67995988) is N-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-4-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-4-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-4-(trifluoromethoxy)benzenesulfonamide is CNS(=O)(=O)c1ccc(OC(F)(F)F)c(Nc2ncnc3[nH]ccc23)c1.
What is the InChIKey of N-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-4-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is LXUQEHALWLNQOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N5O3S/c1-18-26(23,24)8-2-3-11(25-14(15,16)17)10(6-8)22-13-9-4-5-19-12(9)20-7-21-13/h2-7,18H,1H3,(H2,19,20,21,22).
What are the key properties of N-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-4-(trifluoromethoxy)benzenesulfonamide?
N-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-4-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 387.34 g/mol, XLogP of 2.51, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-4-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 67995988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).