4-[3-amino-5-(4-chlorophenyl)-4-iminopyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide

C18H15ClN6O2S — CID 162653136

IUPAC4-[3-amino-5-(4-chlorophenyl)-4-iminopyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide
SMILES[H]/N=c1/c2c(-c3ccc(Cl)cc3)cn(-c3ccc(S(N)(=O)=O)cc3)c2ncn1N
InChIInChI=1S/C18H15ClN6O2S/c19-12-3-1-11(2-4-12)15-9-24(18-16(15)17(20)25(21)10-23-18)13-5-7-14(8-6-13)28(22,26)27/h1-10,20H,21H2,(H2,22,26,27)/b20-17-
InChIKeyYLDDYPASMRPXAV-JZJYNLBNSA-N
MW414.88 g/mol
LogP1.99
Rot. Bonds3

About 4-[3-amino-5-(4-chlorophenyl)-4-iminopyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide

4-[3-amino-5-(4-chlorophenyl)-4-iminopyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide (PubChem CID 162653136) has the molecular formula C18H15ClN6O2S and a molecular weight of 414.88 g/mol. Its IUPAC name is 4-[3-amino-5-(4-chlorophenyl)-4-iminopyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[3-amino-5-(4-chlorophenyl)-4-iminopyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide
PubChem CID162653136
Molecular FormulaC18H15ClN6O2S
Molecular Weight414.88 g/mol
Exact Mass414.07
IUPAC Name4-[3-amino-5-(4-chlorophenyl)-4-iminopyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide
SMILES[H]/N=c1/c2c(-c3ccc(Cl)cc3)cn(-c3ccc(S(N)(=O)=O)cc3)c2ncn1N
InChIInChI=1S/C18H15ClN6O2S/c19-12-3-1-11(2-4-12)15-9-24(18-16(15)17(20)25(21)10-23-18)13-5-7-14(8-6-13)28(22,26)27/h1-10,20H,21H2,(H2,22,26,27)/b20-17-
InChIKeyYLDDYPASMRPXAV-JZJYNLBNSA-N
XLogP1.99
TPSA132.78 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.88
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-[3-Amino-5-(4-bromophenyl)-4-iminopyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide
CID 90645417
N-[4-(4-chlorophenyl)-3-cyano-1-(4-sulfamoylphenyl)pyrrol-2-yl]acetamide
CID 162650316
4-[2-Amino-4-(4-chlorophenyl)-3-cyanopyrrol-1-yl]benzenesulfonamide
CID 162652887
4-[5-(4-Chlorophenyl)-4-hydrazinylpyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide
CID 162653742
4-[2-[(E)-benzylideneamino]-4-(4-chlorophenyl)-3-cyanopyrrol-1-yl]benzenesulfonamide
CID 162655861
4-[4-Chloro-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide
CID 162659694
4-[4-(Benzylamino)-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide
CID 162665148
4-[4-[(2E)-2-benzylidenehydrazinyl]-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide
CID 162670037
4-[5-(4-chlorophenyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide
CID 162670332
ethyl (1E)-N-[4-(4-chlorophenyl)-3-cyano-1-(4-sulfamoylphenyl)pyrrol-2-yl]methanimidate
CID 162674050
4-[4-(4-chlorophenyl)-3-cyano-2-[(E)-[4-(dimethylamino)phenyl]methylideneamino]pyrrol-1-yl]benzenesulfonamide
CID 162676050
4-(2-Amino-3-cyano-4-phenylpyrrol-1-yl)benzenesulfonamide
CID 11522926

Frequently Asked Questions

What is the IUPAC name of 4-[3-amino-5-(4-chlorophenyl)-4-iminopyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide?
The IUPAC name of 4-[3-amino-5-(4-chlorophenyl)-4-iminopyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide (CID 162653136) is 4-[3-amino-5-(4-chlorophenyl)-4-iminopyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide.
What is the SMILES notation for 4-[3-amino-5-(4-chlorophenyl)-4-iminopyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide?
The canonical SMILES for 4-[3-amino-5-(4-chlorophenyl)-4-iminopyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide is [H]/N=c1/c2c(-c3ccc(Cl)cc3)cn(-c3ccc(S(N)(=O)=O)cc3)c2ncn1N.
What is the InChIKey of 4-[3-amino-5-(4-chlorophenyl)-4-iminopyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide?
The InChIKey is YLDDYPASMRPXAV-JZJYNLBNSA-N. The full InChI is InChI=1S/C18H15ClN6O2S/c19-12-3-1-11(2-4-12)15-9-24(18-16(15)17(20)25(21)10-23-18)13-5-7-14(8-6-13)28(22,26)27/h1-10,20H,21H2,(H2,22,26,27)/b20-17-.
What are the key properties of 4-[3-amino-5-(4-chlorophenyl)-4-iminopyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide?
4-[3-amino-5-(4-chlorophenyl)-4-iminopyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide has a molecular weight of 414.88 g/mol, XLogP of 1.99, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-amino-5-(4-chlorophenyl)-4-iminopyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide is sourced from PubChem (CID 162653136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).