2,5-dimethyl-N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]-1-pyridin-3-ylpyrrole-3-carboxamide

C25H29N5O3S — CID 55992188

IUPAC2,5-dimethyl-N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]-1-pyridin-3-ylpyrrole-3-carboxamide
SMILESCc1cc(C(=O)Nc2cccc(S(=O)(=O)/N=C3\CCCCCN3C)c2)c(C)n1-c1cccnc1
InChIInChI=1S/C25H29N5O3S/c1-18-15-23(19(2)30(18)21-10-8-13-26-17-21)25(31)27-20-9-7-11-22(16-20)34(32,33)28-24-12-5-4-6-14-29(24)3/h7-11,13,15-17H,4-6,12,14H2,1-3H3,(H,27,31)/b28-24+
InChIKeyFGOXAYMNWYQUNP-ZZIIXHQDSA-N
MW479.61 g/mol
LogP4.33
Rot. Bonds5

About 2,5-dimethyl-N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]-1-pyridin-3-ylpyrrole-3-carboxamide

2,5-dimethyl-N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]-1-pyridin-3-ylpyrrole-3-carboxamide (PubChem CID 55992188) has the molecular formula C25H29N5O3S and a molecular weight of 479.61 g/mol. Its IUPAC name is 2,5-dimethyl-N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]-1-pyridin-3-ylpyrrole-3-carboxamide.

Molecular Properties

Compound Name2,5-dimethyl-N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]-1-pyridin-3-ylpyrrole-3-carboxamide
PubChem CID55992188
Molecular FormulaC25H29N5O3S
Molecular Weight479.61 g/mol
Exact Mass479.20
IUPAC Name2,5-dimethyl-N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]-1-pyridin-3-ylpyrrole-3-carboxamide
SMILESCc1cc(C(=O)Nc2cccc(S(=O)(=O)/N=C3\CCCCCN3C)c2)c(C)n1-c1cccnc1
InChIInChI=1S/C25H29N5O3S/c1-18-15-23(19(2)30(18)21-10-8-13-26-17-21)25(31)27-20-9-7-11-22(16-20)34(32,33)28-24-12-5-4-6-14-29(24)3/h7-11,13,15-17H,4-6,12,14H2,1-3H3,(H,27,31)/b28-24+
InChIKeyFGOXAYMNWYQUNP-ZZIIXHQDSA-N
XLogP4.33
TPSA96.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.61
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]pyridine-3-carboxamide
CID 60549421
N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]acetamide
CID 166180766
N-[3-[(1-methylazepan-2-ylidene)amino]sulfonylphenyl]quinoline-4-carboxamide
CID 76867418
2-(difluoromethylsulfanyl)-N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]pyridine-3-carboxamide
CID 55992434
N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]thiadiazole-5-carboxamide
CID 55920328
4-chloro-N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]pyridine-2-carboxamide
CID 55810712
3-(dimethylamino)-N-[3-[(Z)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]benzamide
CID 60549464
2-methyl-N-[3-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]quinoline-4-carboxamide
CID 55882150
N-methyl-4-[3-[3-[(1-methylazepan-2-ylidene)amino]sulfonylanilino]-3-oxoprop-1-enyl]benzamide
CID 55813443
4-chloro-N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-2-(2-oxopyrrolidin-1-yl)benzamide
CID 55880742
1-(4-fluorophenyl)-N-[3-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-5-propan-2-ylpyrazole-4-carboxamide
CID 55882154
4-methyl-N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-1,3-thiazole-5-carboxamide
CID 60530494

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]-1-pyridin-3-ylpyrrole-3-carboxamide?
The IUPAC name of 2,5-dimethyl-N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]-1-pyridin-3-ylpyrrole-3-carboxamide (CID 55992188) is 2,5-dimethyl-N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]-1-pyridin-3-ylpyrrole-3-carboxamide.
What is the SMILES notation for 2,5-dimethyl-N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]-1-pyridin-3-ylpyrrole-3-carboxamide?
The canonical SMILES for 2,5-dimethyl-N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]-1-pyridin-3-ylpyrrole-3-carboxamide is Cc1cc(C(=O)Nc2cccc(S(=O)(=O)/N=C3\CCCCCN3C)c2)c(C)n1-c1cccnc1.
What is the InChIKey of 2,5-dimethyl-N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]-1-pyridin-3-ylpyrrole-3-carboxamide?
The InChIKey is FGOXAYMNWYQUNP-ZZIIXHQDSA-N. The full InChI is InChI=1S/C25H29N5O3S/c1-18-15-23(19(2)30(18)21-10-8-13-26-17-21)25(31)27-20-9-7-11-22(16-20)34(32,33)28-24-12-5-4-6-14-29(24)3/h7-11,13,15-17H,4-6,12,14H2,1-3H3,(H,27,31)/b28-24+.
What are the key properties of 2,5-dimethyl-N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]-1-pyridin-3-ylpyrrole-3-carboxamide?
2,5-dimethyl-N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]-1-pyridin-3-ylpyrrole-3-carboxamide has a molecular weight of 479.61 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]-1-pyridin-3-ylpyrrole-3-carboxamide is sourced from PubChem (CID 55992188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).