3-[2-[2-[4-(1,4-diazepan-1-ylsulfonyl)anilino]pyrimidin-5-yl]ethenyl]benzenesulfonamide

C23H26N6O4S2 — CID 69443908

IUPAC3-[2-[2-[4-(1,4-diazepan-1-ylsulfonyl)anilino]pyrimidin-5-yl]ethenyl]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(C=Cc2cnc(Nc3ccc(S(=O)(=O)N4CCCNCC4)cc3)nc2)c1
InChIInChI=1S/C23H26N6O4S2/c24-34(30,31)22-4-1-3-18(15-22)5-6-19-16-26-23(27-17-19)28-20-7-9-21(10-8-20)35(32,33)29-13-2-11-25-12-14-29/h1,3-10,15-17,25H,2,11-14H2,(H2,24,30,31)(H,26,27,28)
InChIKeyKXHKHPHTOUAXLP-UHFFFAOYSA-N
MW514.63 g/mol
LogP2.02
Rot. Bonds7

About 3-[2-[2-[4-(1,4-diazepan-1-ylsulfonyl)anilino]pyrimidin-5-yl]ethenyl]benzenesulfonamide

3-[2-[2-[4-(1,4-diazepan-1-ylsulfonyl)anilino]pyrimidin-5-yl]ethenyl]benzenesulfonamide (PubChem CID 69443908) has the molecular formula C23H26N6O4S2 and a molecular weight of 514.63 g/mol. Its IUPAC name is 3-[2-[2-[4-(1,4-diazepan-1-ylsulfonyl)anilino]pyrimidin-5-yl]ethenyl]benzenesulfonamide.

Molecular Properties

Compound Name3-[2-[2-[4-(1,4-diazepan-1-ylsulfonyl)anilino]pyrimidin-5-yl]ethenyl]benzenesulfonamide
PubChem CID69443908
Molecular FormulaC23H26N6O4S2
Molecular Weight514.63 g/mol
Exact Mass514.15
IUPAC Name3-[2-[2-[4-(1,4-diazepan-1-ylsulfonyl)anilino]pyrimidin-5-yl]ethenyl]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(C=Cc2cnc(Nc3ccc(S(=O)(=O)N4CCCNCC4)cc3)nc2)c1
InChIInChI=1S/C23H26N6O4S2/c24-34(30,31)22-4-1-3-18(15-22)5-6-19-16-26-23(27-17-19)28-20-7-9-21(10-8-20)35(32,33)29-13-2-11-25-12-14-29/h1,3-10,15-17,25H,2,11-14H2,(H2,24,30,31)(H,26,27,28)
InChIKeyKXHKHPHTOUAXLP-UHFFFAOYSA-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 3-[2-[2-[4-(1,4-diazepan-1-ylsulfonyl)anilino]pyrimidin-5-yl]ethenyl]benzenesulfonamide?
The IUPAC name of 3-[2-[2-[4-(1,4-diazepan-1-ylsulfonyl)anilino]pyrimidin-5-yl]ethenyl]benzenesulfonamide (CID 69443908) is 3-[2-[2-[4-(1,4-diazepan-1-ylsulfonyl)anilino]pyrimidin-5-yl]ethenyl]benzenesulfonamide.
What is the SMILES notation for 3-[2-[2-[4-(1,4-diazepan-1-ylsulfonyl)anilino]pyrimidin-5-yl]ethenyl]benzenesulfonamide?
The canonical SMILES for 3-[2-[2-[4-(1,4-diazepan-1-ylsulfonyl)anilino]pyrimidin-5-yl]ethenyl]benzenesulfonamide is NS(=O)(=O)c1cccc(C=Cc2cnc(Nc3ccc(S(=O)(=O)N4CCCNCC4)cc3)nc2)c1.
What is the InChIKey of 3-[2-[2-[4-(1,4-diazepan-1-ylsulfonyl)anilino]pyrimidin-5-yl]ethenyl]benzenesulfonamide?
The InChIKey is KXHKHPHTOUAXLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O4S2/c24-34(30,31)22-4-1-3-18(15-22)5-6-19-16-26-23(27-17-19)28-20-7-9-21(10-8-20)35(32,33)29-13-2-11-25-12-14-29/h1,3-10,15-17,25H,2,11-14H2,(H2,24,30,31)(H,26,27,28).
What are the key properties of 3-[2-[2-[4-(1,4-diazepan-1-ylsulfonyl)anilino]pyrimidin-5-yl]ethenyl]benzenesulfonamide?
3-[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 3-[2-[2-[4-(1,4-diazepan-1-ylsulfonyl)anilino]pyrimidin-5-yl]ethenyl]benzenesulfonamide is sourced from PubChem (CID 69443908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).