N-[3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide

C16H13ClF2N4O3S — CID 53237747

IUPACN-[3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncnc(Cl)c23)c1F
InChIInChI=1S/C16H13ClF2N4O3S/c1-2-5-27(25,26)23-10-4-3-9(18)12(13(10)19)14(24)8-6-20-16-11(8)15(17)21-7-22-16/h3-4,6-7,23H,2,5H2,1H3,(H,20,21,22)
InChIKeySSKPOKDFXKFMII-UHFFFAOYSA-N
MW414.82 g/mol
LogP3.27
Rot. Bonds6

About N-[3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide

N-[3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide (PubChem CID 53237747) has the molecular formula C16H13ClF2N4O3S and a molecular weight of 414.82 g/mol. Its IUPAC name is N-[3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide
PubChem CID53237747
Molecular FormulaC16H13ClF2N4O3S
Molecular Weight414.82 g/mol
Exact Mass414.04
IUPAC NameN-[3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncnc(Cl)c23)c1F
InChIInChI=1S/C16H13ClF2N4O3S/c1-2-5-27(25,26)23-10-4-3-9(18)12(13(10)19)14(24)8-6-20-16-11(8)15(17)21-7-22-16/h3-4,6-7,23H,2,5H2,1H3,(H,20,21,22)
InChIKeySSKPOKDFXKFMII-UHFFFAOYSA-N
XLogP3.27
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.82
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide?
The IUPAC name of N-[3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide (CID 53237747) is N-[3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide.
What is the SMILES notation for N-[3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide?
The canonical SMILES for N-[3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncnc(Cl)c23)c1F.
What is the InChIKey of N-[3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide?
The InChIKey is SSKPOKDFXKFMII-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClF2N4O3S/c1-2-5-27(25,26)23-10-4-3-9(18)12(13(10)19)14(24)8-6-20-16-11(8)15(17)21-7-22-16/h3-4,6-7,23H,2,5H2,1H3,(H,20,21,22).
What are the key properties of N-[3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide?
N-[3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide has a molecular weight of 414.82 g/mol, XLogP of 3.27, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide is sourced from PubChem (CID 53237747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).