4-[(E)-2-[2-[4-(1,4-diazepan-1-ylsulfonyl)anilino]pyrimidin-5-yl]ethenyl]benzenesulfonamide

C23H26N6O4S2 — CID 16662444

IUPAC4-[(E)-2-[2-[4-(1,4-diazepan-1-ylsulfonyl)anilino]pyrimidin-5-yl]ethenyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(/C=C/c2cnc(Nc3ccc(S(=O)(=O)N4CCCNCC4)cc3)nc2)cc1
InChIInChI=1S/C23H26N6O4S2/c24-34(30,31)21-8-4-18(5-9-21)2-3-19-16-26-23(27-17-19)28-20-6-10-22(11-7-20)35(32,33)29-14-1-12-25-13-15-29/h2-11,16-17,25H,1,12-15H2,(H2,24,30,31)(H,26,27,28)/b3-2+
InChIKeyBTVTVAVPCZOQGN-NSCUHMNNSA-N
MW514.63 g/mol
LogP2.02
Rot. Bonds7

About 4-[(E)-2-[2-[4-(1,4-diazepan-1-ylsulfonyl)anilino]pyrimidin-5-yl]ethenyl]benzenesulfonamide

4-[(E)-2-[2-[4-(1,4-diazepan-1-ylsulfonyl)anilino]pyrimidin-5-yl]ethenyl]benzenesulfonamide (PubChem CID 16662444) has the molecular formula C23H26N6O4S2 and a molecular weight of 514.63 g/mol. Its IUPAC name is 4-[(E)-2-[2-[4-(1,4-diazepan-1-ylsulfonyl)anilino]pyrimidin-5-yl]ethenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[(E)-2-[2-[4-(1,4-diazepan-1-ylsulfonyl)anilino]pyrimidin-5-yl]ethenyl]benzenesulfonamide
PubChem CID16662444
Molecular FormulaC23H26N6O4S2
Molecular Weight514.63 g/mol
Exact Mass514.15
IUPAC Name4-[(E)-2-[2-[4-(1,4-diazepan-1-ylsulfonyl)anilino]pyrimidin-5-yl]ethenyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(/C=C/c2cnc(Nc3ccc(S(=O)(=O)N4CCCNCC4)cc3)nc2)cc1
InChIInChI=1S/C23H26N6O4S2/c24-34(30,31)21-8-4-18(5-9-21)2-3-19-16-26-23(27-17-19)28-20-6-10-22(11-7-20)35(32,33)29-14-1-12-25-13-15-29/h2-11,16-17,25H,1,12-15H2,(H2,24,30,31)(H,26,27,28)/b3-2+
InChIKeyBTVTVAVPCZOQGN-NSCUHMNNSA-N
XLogP2.02
TPSA147.38 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.63
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[2-[4-(1,4-diazepan-1-ylsulfonyl)anilino]pyrimidin-5-yl]ethenyl]benzenesulfonamide?
The IUPAC name of 4-[(E)-2-[2-[4-(1,4-diazepan-1-ylsulfonyl)anilino]pyrimidin-5-yl]ethenyl]benzenesulfonamide (CID 16662444) is 4-[(E)-2-[2-[4-(1,4-diazepan-1-ylsulfonyl)anilino]pyrimidin-5-yl]ethenyl]benzenesulfonamide.
What is the SMILES notation for 4-[(E)-2-[2-[4-(1,4-diazepan-1-ylsulfonyl)anilino]pyrimidin-5-yl]ethenyl]benzenesulfonamide?
The canonical SMILES for 4-[(E)-2-[2-[4-(1,4-diazepan-1-ylsulfonyl)anilino]pyrimidin-5-yl]ethenyl]benzenesulfonamide is NS(=O)(=O)c1ccc(/C=C/c2cnc(Nc3ccc(S(=O)(=O)N4CCCNCC4)cc3)nc2)cc1.
What is the InChIKey of 4-[(E)-2-[2-[4-(1,4-diazepan-1-ylsulfonyl)anilino]pyrimidin-5-yl]ethenyl]benzenesulfonamide?
The InChIKey is BTVTVAVPCZOQGN-NSCUHMNNSA-N. The full InChI is InChI=1S/C23H26N6O4S2/c24-34(30,31)21-8-4-18(5-9-21)2-3-19-16-26-23(27-17-19)28-20-6-10-22(11-7-20)35(32,33)29-14-1-12-25-13-15-29/h2-11,16-17,25H,1,12-15H2,(H2,24,30,31)(H,26,27,28)/b3-2+.
What are the key properties of 4-[(E)-2-[2-[4-(1,4-diazepan-1-ylsulfonyl)anilino]pyrimidin-5-yl]ethenyl]benzenesulfonamide?
4-[(E)-2-[2-[4-(1,4-diazepan-1-ylsulfonyl)anilino]pyrimidin-5-yl]ethenyl]benzenesulfonamide has a molecular weight of 514.63 g/mol, XLogP of 2.02, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[2-[4-(1,4-diazepan-1-ylsulfonyl)anilino]pyrimidin-5-yl]ethenyl]benzenesulfonamide is sourced from PubChem (CID 16662444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).