ethyl 4-[4-[[2-(1H-benzimidazol-2-yl)phenyl]carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate

C27H27N5O5S — CID 4283004

IUPACethyl 4-[4-[[2-(1H-benzimidazol-2-yl)phenyl]carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3ccccc3-c3nc4ccccc4[nH]3)cc2)CC1
InChIInChI=1S/C27H27N5O5S/c1-2-37-27(34)31-15-17-32(18-16-31)38(35,36)20-13-11-19(12-14-20)26(33)30-22-8-4-3-7-21(22)25-28-23-9-5-6-10-24(23)29-25/h3-14H,2,15-18H2,1H3,(H,28,29)(H,30,33)
InChIKeyQBPKRYLQFLJLSQ-UHFFFAOYSA-N
MW533.61 g/mol
LogP3.94
Rot. Bonds6

About ethyl 4-[4-[[2-(1H-benzimidazol-2-yl)phenyl]carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate

ethyl 4-[4-[[2-(1H-benzimidazol-2-yl)phenyl]carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate (PubChem CID 4283004) has the molecular formula C27H27N5O5S and a molecular weight of 533.61 g/mol. Its IUPAC name is ethyl 4-[4-[[2-(1H-benzimidazol-2-yl)phenyl]carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[[2-(1H-benzimidazol-2-yl)phenyl]carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
PubChem CID4283004
Molecular FormulaC27H27N5O5S
Molecular Weight533.61 g/mol
Exact Mass533.17
IUPAC Nameethyl 4-[4-[[2-(1H-benzimidazol-2-yl)phenyl]carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3ccccc3-c3nc4ccccc4[nH]3)cc2)CC1
InChIInChI=1S/C27H27N5O5S/c1-2-37-27(34)31-15-17-32(18-16-31)38(35,36)20-13-11-19(12-14-20)26(33)30-22-8-4-3-7-21(22)25-28-23-9-5-6-10-24(23)29-25/h3-14H,2,15-18H2,1H3,(H,28,29)(H,30,33)
InChIKeyQBPKRYLQFLJLSQ-UHFFFAOYSA-N
XLogP3.94
TPSA124.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.61
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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N-[2-(1H-benzimidazol-2-yl)phenyl]-4-(ethylsulfanylmethyl)benzamide
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ethyl 4-[4-(acenaphthyleno[1,2-d][1,3]thiazol-8-ylcarbamoyl)phenyl]sulfonylpiperazine-1-carboxylate
CID 5046750
N-[2-(1H-benzimidazol-2-yl)phenyl]-3-(diethylsulfamoyl)benzamide
CID 167924073
ethyl 4-[4-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
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CID 112809550
N-[2-(1H-benzimidazol-2-yl)phenyl]-4-cyanobenzamide
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4-pyrrolidin-1-ylsulfonyl-N-[2-[2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]phenyl]phenyl]benzamide
CID 4313341
(2S)-N-[2-(1H-benzimidazol-2-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[[2-(1H-benzimidazol-2-yl)phenyl]carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate?
The IUPAC name of ethyl 4-[4-[[2-(1H-benzimidazol-2-yl)phenyl]carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate (CID 4283004) is ethyl 4-[4-[[2-(1H-benzimidazol-2-yl)phenyl]carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-[[2-(1H-benzimidazol-2-yl)phenyl]carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-[[2-(1H-benzimidazol-2-yl)phenyl]carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate is CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3ccccc3-c3nc4ccccc4[nH]3)cc2)CC1.
What is the InChIKey of ethyl 4-[4-[[2-(1H-benzimidazol-2-yl)phenyl]carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate?
The InChIKey is QBPKRYLQFLJLSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O5S/c1-2-37-27(34)31-15-17-32(18-16-31)38(35,36)20-13-11-19(12-14-20)26(33)30-22-8-4-3-7-21(22)25-28-23-9-5-6-10-24(23)29-25/h3-14H,2,15-18H2,1H3,(H,28,29)(H,30,33).
What are the key properties of ethyl 4-[4-[[2-(1H-benzimidazol-2-yl)phenyl]carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate?
ethyl 4-[4-[[2-(1H-benzimidazol-2-yl)phenyl]carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate has a molecular weight of 533.61 g/mol, XLogP of 3.94, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[[2-(1H-benzimidazol-2-yl)phenyl]carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate is sourced from PubChem (CID 4283004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).