1-(1-ethylpyrazol-4-yl)sulfonyl-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecan-5-one

C25H32N6O3S — CID 110201985

IUPAC1-(1-ethylpyrazol-4-yl)sulfonyl-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecan-5-one
SMILESCCn1cc(S(=O)(=O)N2CCCN(Cc3ccncc3)C(c3ccccc3)CC(=O)NCC2)cn1
InChIInChI=1S/C25H32N6O3S/c1-2-30-20-23(18-28-30)35(33,34)31-15-6-14-29(19-21-9-11-26-12-10-21)24(17-25(32)27-13-16-31)22-7-4-3-5-8-22/h3-5,7-12,18,20,24H,2,6,13-17,19H2,1H3,(H,27,32)
InChIKeyVXBHNBZNASRXSP-UHFFFAOYSA-N
MW496.64 g/mol
LogP2.44
Rot. Bonds6

About 1-(1-ethylpyrazol-4-yl)sulfonyl-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecan-5-one

1-(1-ethylpyrazol-4-yl)sulfonyl-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecan-5-one (PubChem CID 110201985) has the molecular formula C25H32N6O3S and a molecular weight of 496.64 g/mol. Its IUPAC name is 1-(1-ethylpyrazol-4-yl)sulfonyl-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecan-5-one.

Molecular Properties

Compound Name1-(1-ethylpyrazol-4-yl)sulfonyl-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecan-5-one
PubChem CID110201985
Molecular FormulaC25H32N6O3S
Molecular Weight496.64 g/mol
Exact Mass496.23
IUPAC Name1-(1-ethylpyrazol-4-yl)sulfonyl-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecan-5-one
SMILESCCn1cc(S(=O)(=O)N2CCCN(Cc3ccncc3)C(c3ccccc3)CC(=O)NCC2)cn1
InChIInChI=1S/C25H32N6O3S/c1-2-30-20-23(18-28-30)35(33,34)31-15-6-14-29(19-21-9-11-26-12-10-21)24(17-25(32)27-13-16-31)22-7-4-3-5-8-22/h3-5,7-12,18,20,24H,2,6,13-17,19H2,1H3,(H,27,32)
InChIKeyVXBHNBZNASRXSP-UHFFFAOYSA-N
XLogP2.44
TPSA100.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.64
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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4-[[[3-(1-methylpyrazol-3-yl)phenyl]sulfonylamino]methyl]-N-pyridin-3-ylbenzamide
CID 70654733
trans-(1S,2S)-N-[4-(1-propan-2-ylpyrazol-4-yl)sulfonylphenyl]-2-pyridin-3-ylcyclopropane-1-carboxamide
CID 76071764
N-[(2S)-3-(4-aminophenyl)-1-[4-(2-fluoroethyl)piperidin-1-yl]-1-oxopropan-2-yl]-4-[[(2S)-1-phenyl-3-pyrrolidin-1-ylpropan-2-yl]amino]pyridine-3-sulfonamide
CID 44345708
4-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]amino]-N-[(2S)-1-[4-(2-fluoroethyl)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]pyridine-3-sulfonamide
CID 44376684
2-[2-methylpropyl(pyridin-2-ylsulfonyl)amino]-2-phenyl-N-(1-phenyl-2-pyrrolidin-1-ylethyl)acetamide
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trans-(1R,2R)-N-[4-(1-propan-2-ylpyrazol-4-yl)sulfonylphenyl]-2-pyridin-3-ylcyclopropane-1-carboxamide
CID 73890932
trans-(1R,2R)-N-[4-(5-methyl-1-propan-2-ylpyrazol-4-yl)sulfonylphenyl]-2-pyridin-3-ylcyclopropane-1-carboxamide
CID 76311093
trans-(1R,2R)-N-[4-(1-propylpyrazol-4-yl)sulfonylphenyl]-2-pyridin-3-ylcyclopropane-1-carboxamide
CID 76321979
trans-(1R,2R)-N-[4-(3-methyl-1-propan-2-ylpyrazol-4-yl)sulfonylphenyl]-2-pyridin-3-ylcyclopropane-1-carboxamide
CID 76329161
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CID 76336445

Frequently Asked Questions

What is the IUPAC name of 1-(1-ethylpyrazol-4-yl)sulfonyl-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecan-5-one?
The IUPAC name of 1-(1-ethylpyrazol-4-yl)sulfonyl-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecan-5-one (CID 110201985) is 1-(1-ethylpyrazol-4-yl)sulfonyl-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecan-5-one.
What is the SMILES notation for 1-(1-ethylpyrazol-4-yl)sulfonyl-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecan-5-one?
The canonical SMILES for 1-(1-ethylpyrazol-4-yl)sulfonyl-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecan-5-one is CCn1cc(S(=O)(=O)N2CCCN(Cc3ccncc3)C(c3ccccc3)CC(=O)NCC2)cn1.
What is the InChIKey of 1-(1-ethylpyrazol-4-yl)sulfonyl-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecan-5-one?
The InChIKey is VXBHNBZNASRXSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6O3S/c1-2-30-20-23(18-28-30)35(33,34)31-15-6-14-29(19-21-9-11-26-12-10-21)24(17-25(32)27-13-16-31)22-7-4-3-5-8-22/h3-5,7-12,18,20,24H,2,6,13-17,19H2,1H3,(H,27,32).
What are the key properties of 1-(1-ethylpyrazol-4-yl)sulfonyl-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecan-5-one?
1-(1-ethylpyrazol-4-yl)sulfonyl-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecan-5-one has a molecular weight of 496.64 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethylpyrazol-4-yl)sulfonyl-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecan-5-one is sourced from PubChem (CID 110201985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).