4-(benzenesulfonyl)-3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-N-naphthalen-1-ylpiperazine-1-carboxamide

C34H32N8O3S — CID 18354386

IUPAC4-(benzenesulfonyl)-3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-N-naphthalen-1-ylpiperazine-1-carboxamide
SMILESCC(Nc1nccc(-n2cnc3ccccc32)n1)C1CN(C(=O)Nc2cccc3ccccc23)CCN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C34H32N8O3S/c1-24(37-33-35-19-18-32(39-33)41-23-36-29-15-7-8-17-30(29)41)31-22-40(20-21-42(31)46(44,45)26-12-3-2-4-13-26)34(43)38-28-16-9-11-25-10-5-6-14-27(25)28/h2-19,23-24,31H,20-22H2,1H3,(H,38,43)(H,35,37,39)
InChIKeyBTZSHTKXTWWUKJ-UHFFFAOYSA-N
MW632.75 g/mol
LogP5.38
Rot. Bonds7

About 4-(benzenesulfonyl)-3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-N-naphthalen-1-ylpiperazine-1-carboxamide

4-(benzenesulfonyl)-3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-N-naphthalen-1-ylpiperazine-1-carboxamide (PubChem CID 18354386) has the molecular formula C34H32N8O3S and a molecular weight of 632.75 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-N-naphthalen-1-ylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-(benzenesulfonyl)-3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-N-naphthalen-1-ylpiperazine-1-carboxamide
PubChem CID18354386
Molecular FormulaC34H32N8O3S
Molecular Weight632.75 g/mol
Exact Mass632.23
IUPAC Name4-(benzenesulfonyl)-3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-N-naphthalen-1-ylpiperazine-1-carboxamide
SMILESCC(Nc1nccc(-n2cnc3ccccc32)n1)C1CN(C(=O)Nc2cccc3ccccc23)CCN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C34H32N8O3S/c1-24(37-33-35-19-18-32(39-33)41-23-36-29-15-7-8-17-30(29)41)31-22-40(20-21-42(31)46(44,45)26-12-3-2-4-13-26)34(43)38-28-16-9-11-25-10-5-6-14-27(25)28/h2-19,23-24,31H,20-22H2,1H3,(H,38,43)(H,35,37,39)
InChIKeyBTZSHTKXTWWUKJ-UHFFFAOYSA-N
XLogP5.38
TPSA125.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.75
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-N-naphthalen-1-ylpiperazine-1-carboxamide?
The IUPAC name of 4-(benzenesulfonyl)-3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-N-naphthalen-1-ylpiperazine-1-carboxamide (CID 18354386) is 4-(benzenesulfonyl)-3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-N-naphthalen-1-ylpiperazine-1-carboxamide.
What is the SMILES notation for 4-(benzenesulfonyl)-3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-N-naphthalen-1-ylpiperazine-1-carboxamide?
The canonical SMILES for 4-(benzenesulfonyl)-3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-N-naphthalen-1-ylpiperazine-1-carboxamide is CC(Nc1nccc(-n2cnc3ccccc32)n1)C1CN(C(=O)Nc2cccc3ccccc23)CCN1S(=O)(=O)c1ccccc1.
What is the InChIKey of 4-(benzenesulfonyl)-3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-N-naphthalen-1-ylpiperazine-1-carboxamide?
The InChIKey is BTZSHTKXTWWUKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32N8O3S/c1-24(37-33-35-19-18-32(39-33)41-23-36-29-15-7-8-17-30(29)41)31-22-40(20-21-42(31)46(44,45)26-12-3-2-4-13-26)34(43)38-28-16-9-11-25-10-5-6-14-27(25)28/h2-19,23-24,31H,20-22H2,1H3,(H,38,43)(H,35,37,39).
What are the key properties of 4-(benzenesulfonyl)-3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-N-naphthalen-1-ylpiperazine-1-carboxamide?
4-(benzenesulfonyl)-3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-N-naphthalen-1-ylpiperazine-1-carboxamide has a molecular weight of 632.75 g/mol, XLogP of 5.38, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)-3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-N-naphthalen-1-ylpiperazine-1-carboxamide is sourced from PubChem (CID 18354386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).