4-[3-[(Z)-(1-acetyl-2-oxoindol-3-ylidene)amino]-5-(4-bromophenyl)-4-iminopyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide

C28H20BrN7O4S — CID 90645430

IUPAC4-[3-[(Z)-(1-acetyl-2-oxoindol-3-ylidene)amino]-5-(4-bromophenyl)-4-iminopyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide
SMILES[H]/N=c1/c2c(-c3ccc(Br)cc3)cn(-c3ccc(S(N)(=O)=O)cc3)c2ncn1/N=C1\C(=O)N(C(C)=O)c2ccccc21
InChIInChI=1S/C28H20BrN7O4S/c1-16(37)36-23-5-3-2-4-21(23)25(28(36)38)33-35-15-32-27-24(26(35)30)22(17-6-8-18(29)9-7-17)14-34(27)19-10-12-20(13-11-19)41(31,39)40/h2-15,30H,1H3,(H2,31,39,40)/b30-26-,33-25-
InChIKeyDJUQICCUITZIHK-FJHIQRGVSA-N
MW630.48 g/mol
LogP3.53
Rot. Bonds4

About 4-[3-[(Z)-(1-acetyl-2-oxoindol-3-ylidene)amino]-5-(4-bromophenyl)-4-iminopyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide

4-[3-[(Z)-(1-acetyl-2-oxoindol-3-ylidene)amino]-5-(4-bromophenyl)-4-iminopyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide (PubChem CID 90645430) has the molecular formula C28H20BrN7O4S and a molecular weight of 630.48 g/mol. Its IUPAC name is 4-[3-[(Z)-(1-acetyl-2-oxoindol-3-ylidene)amino]-5-(4-bromophenyl)-4-iminopyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[3-[(Z)-(1-acetyl-2-oxoindol-3-ylidene)amino]-5-(4-bromophenyl)-4-iminopyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide
PubChem CID90645430
Molecular FormulaC28H20BrN7O4S
Molecular Weight630.48 g/mol
Exact Mass629.05
IUPAC Name4-[3-[(Z)-(1-acetyl-2-oxoindol-3-ylidene)amino]-5-(4-bromophenyl)-4-iminopyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide
SMILES[H]/N=c1/c2c(-c3ccc(Br)cc3)cn(-c3ccc(S(N)(=O)=O)cc3)c2ncn1/N=C1\C(=O)N(C(C)=O)c2ccccc21
InChIInChI=1S/C28H20BrN7O4S/c1-16(37)36-23-5-3-2-4-21(23)25(28(36)38)33-35-15-32-27-24(26(35)30)22(17-6-8-18(29)9-7-17)14-34(27)19-10-12-20(13-11-19)41(31,39)40/h2-15,30H,1H3,(H2,31,39,40)/b30-26-,33-25-
InChIKeyDJUQICCUITZIHK-FJHIQRGVSA-N
XLogP3.53
TPSA156.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.48
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_isatin(189)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(Z)-(1-acetyl-2-oxoindol-3-ylidene)amino]-5-(4-bromophenyl)-4-iminopyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide?
The IUPAC name of 4-[3-[(Z)-(1-acetyl-2-oxoindol-3-ylidene)amino]-5-(4-bromophenyl)-4-iminopyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide (CID 90645430) is 4-[3-[(Z)-(1-acetyl-2-oxoindol-3-ylidene)amino]-5-(4-bromophenyl)-4-iminopyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide.
What is the SMILES notation for 4-[3-[(Z)-(1-acetyl-2-oxoindol-3-ylidene)amino]-5-(4-bromophenyl)-4-iminopyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide?
The canonical SMILES for 4-[3-[(Z)-(1-acetyl-2-oxoindol-3-ylidene)amino]-5-(4-bromophenyl)-4-iminopyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide is [H]/N=c1/c2c(-c3ccc(Br)cc3)cn(-c3ccc(S(N)(=O)=O)cc3)c2ncn1/N=C1\C(=O)N(C(C)=O)c2ccccc21.
What is the InChIKey of 4-[3-[(Z)-(1-acetyl-2-oxoindol-3-ylidene)amino]-5-(4-bromophenyl)-4-iminopyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide?
The InChIKey is DJUQICCUITZIHK-FJHIQRGVSA-N. The full InChI is InChI=1S/C28H20BrN7O4S/c1-16(37)36-23-5-3-2-4-21(23)25(28(36)38)33-35-15-32-27-24(26(35)30)22(17-6-8-18(29)9-7-17)14-34(27)19-10-12-20(13-11-19)41(31,39)40/h2-15,30H,1H3,(H2,31,39,40)/b30-26-,33-25-.
What are the key properties of 4-[3-[(Z)-(1-acetyl-2-oxoindol-3-ylidene)amino]-5-(4-bromophenyl)-4-iminopyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide?
4-[3-[(Z)-(1-acetyl-2-oxoindol-3-ylidene)amino]-5-(4-bromophenyl)-4-iminopyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide has a molecular weight of 630.48 g/mol, XLogP of 3.53, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(Z)-(1-acetyl-2-oxoindol-3-ylidene)amino]-5-(4-bromophenyl)-4-iminopyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide is sourced from PubChem (CID 90645430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).