N-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-2-chlorobenzenesulfonamide

C19H14ClN5O3S — CID 67219532

IUPACN-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-2-chlorobenzenesulfonamide
SMILESNc1ncnc2[nH]cc(C(=O)c3cccc(NS(=O)(=O)c4ccccc4Cl)c3)c12
InChIInChI=1S/C19H14ClN5O3S/c20-14-6-1-2-7-15(14)29(27,28)25-12-5-3-4-11(8-12)17(26)13-9-22-19-16(13)18(21)23-10-24-19/h1-10,25H,(H3,21,22,23,24)
InChIKeyPQWRJNDHSNUJQX-UHFFFAOYSA-N
MW427.87 g/mol
LogP3.23
Rot. Bonds5

About N-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-2-chlorobenzenesulfonamide

N-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-2-chlorobenzenesulfonamide (PubChem CID 67219532) has the molecular formula C19H14ClN5O3S and a molecular weight of 427.87 g/mol. Its IUPAC name is N-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-2-chlorobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-2-chlorobenzenesulfonamide
PubChem CID67219532
Molecular FormulaC19H14ClN5O3S
Molecular Weight427.87 g/mol
Exact Mass427.05
IUPAC NameN-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-2-chlorobenzenesulfonamide
SMILESNc1ncnc2[nH]cc(C(=O)c3cccc(NS(=O)(=O)c4ccccc4Cl)c3)c12
InChIInChI=1S/C19H14ClN5O3S/c20-14-6-1-2-7-15(14)29(27,28)25-12-5-3-4-11(8-12)17(26)13-9-22-19-16(13)18(21)23-10-24-19/h1-10,25H,(H3,21,22,23,24)
InChIKeyPQWRJNDHSNUJQX-UHFFFAOYSA-N
XLogP3.23
TPSA130.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.87
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-phenoxybenzenesulfonamide
CID 67219545
N-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-pyridin-2-yloxybenzenesulfonamide
CID 67220128
N-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-pyridin-4-yloxybenzenesulfonamide
CID 67219175
1-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(2,3-dichlorophenyl)urea
CID 67219930
N-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-chloro-2-methylbenzenesulfonamide
CID 10413042
1-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(3,4-dimethylphenyl)urea
CID 67219500
N-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-chloro-2-methylbenzenesulfonamide
CID 67219214
1-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(4-methoxyphenyl)urea
CID 67219455
N-(3-aminophenyl)-2-chlorobenzenesulfonamide
CID 39382570
1-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(2,4-difluorophenyl)urea
CID 67219449
N-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3,4-dichlorobenzenesulfonamide
CID 67219689
[4-(3-aminoanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-phenylmethanone
CID 53258567

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-2-chlorobenzenesulfonamide?
The IUPAC name of N-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-2-chlorobenzenesulfonamide (CID 67219532) is N-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-2-chlorobenzenesulfonamide.
What is the SMILES notation for N-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-2-chlorobenzenesulfonamide?
The canonical SMILES for N-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-2-chlorobenzenesulfonamide is Nc1ncnc2[nH]cc(C(=O)c3cccc(NS(=O)(=O)c4ccccc4Cl)c3)c12.
What is the InChIKey of N-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-2-chlorobenzenesulfonamide?
The InChIKey is PQWRJNDHSNUJQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN5O3S/c20-14-6-1-2-7-15(14)29(27,28)25-12-5-3-4-11(8-12)17(26)13-9-22-19-16(13)18(21)23-10-24-19/h1-10,25H,(H3,21,22,23,24).
What are the key properties of N-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-2-chlorobenzenesulfonamide?
N-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-2-chlorobenzenesulfonamide has a molecular weight of 427.87 g/mol, XLogP of 3.23, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-2-chlorobenzenesulfonamide is sourced from PubChem (CID 67219532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).