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

C19H17N5O2S — CID 67995892

IUPACN-methyl-4-phenyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(-c2ccccc2)c(Nc2ncnc3[nH]ccc23)c1
InChIInChI=1S/C19H17N5O2S/c1-20-27(25,26)14-7-8-15(13-5-3-2-4-6-13)17(11-14)24-19-16-9-10-21-18(16)22-12-23-19/h2-12,20H,1H3,(H2,21,22,23,24)
InChIKeyCGSNQUOILCKZFC-UHFFFAOYSA-N
MW379.45 g/mol
LogP3.28
Rot. Bonds5

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

N-methyl-4-phenyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide (PubChem CID 67995892) has the molecular formula C19H17N5O2S and a molecular weight of 379.45 g/mol. Its IUPAC name is N-methyl-4-phenyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide.

Molecular Properties

Compound NameN-methyl-4-phenyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide
PubChem CID67995892
Molecular FormulaC19H17N5O2S
Molecular Weight379.45 g/mol
Exact Mass379.11
IUPAC NameN-methyl-4-phenyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(-c2ccccc2)c(Nc2ncnc3[nH]ccc23)c1
InChIInChI=1S/C19H17N5O2S/c1-20-27(25,26)14-7-8-15(13-5-3-2-4-6-13)17(11-14)24-19-16-9-10-21-18(16)22-12-23-19/h2-12,20H,1H3,(H2,21,22,23,24)
InChIKeyCGSNQUOILCKZFC-UHFFFAOYSA-N
XLogP3.28
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.45
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-methyl-4-phenyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide?
The IUPAC name of N-methyl-4-phenyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide (CID 67995892) is N-methyl-4-phenyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide.
What is the SMILES notation for N-methyl-4-phenyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide?
The canonical SMILES for N-methyl-4-phenyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide is CNS(=O)(=O)c1ccc(-c2ccccc2)c(Nc2ncnc3[nH]ccc23)c1.
What is the InChIKey of N-methyl-4-phenyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide?
The InChIKey is CGSNQUOILCKZFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O2S/c1-20-27(25,26)14-7-8-15(13-5-3-2-4-6-13)17(11-14)24-19-16-9-10-21-18(16)22-12-23-19/h2-12,20H,1H3,(H2,21,22,23,24).
What are the key properties of N-methyl-4-phenyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide?
N-methyl-4-phenyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide has a molecular weight of 379.45 g/mol, XLogP of 3.28, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-phenyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide is sourced from PubChem (CID 67995892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).