N-[(E)-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide

C22H30N4O3S — CID 42995076

IUPACN-[(E)-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESCc1cc(/C=N/NC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)c(C)n1CC(C)C
InChIInChI=1S/C22H30N4O3S/c1-16(2)15-26-17(3)12-20(18(26)4)14-23-24-22(27)19-8-7-9-21(13-19)30(28,29)25-10-5-6-11-25/h7-9,12-14,16H,5-6,10-11,15H2,1-4H3,(H,24,27)/b23-14+
InChIKeyHHSRQWCFOKREGH-OEAKJJBVSA-N
MW430.57 g/mol
LogP3.31
Rot. Bonds7

About N-[(E)-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide

N-[(E)-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 42995076) has the molecular formula C22H30N4O3S and a molecular weight of 430.57 g/mol. Its IUPAC name is N-[(E)-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[(E)-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID42995076
Molecular FormulaC22H30N4O3S
Molecular Weight430.57 g/mol
Exact Mass430.20
IUPAC NameN-[(E)-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESCc1cc(/C=N/NC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)c(C)n1CC(C)C
InChIInChI=1S/C22H30N4O3S/c1-16(2)15-26-17(3)12-20(18(26)4)14-23-24-22(27)19-8-7-9-21(13-19)30(28,29)25-10-5-6-11-25/h7-9,12-14,16H,5-6,10-11,15H2,1-4H3,(H,24,27)/b23-14+
InChIKeyHHSRQWCFOKREGH-OEAKJJBVSA-N
XLogP3.31
TPSA83.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.57
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-pyrrolidin-1-ylsulfonyl-N-[(2,4,6-trimethylphenyl)methylideneamino]benzamide
CID 3351049
N-[(E)-(2,4-dimethylphenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 6907606
N-[(E)-(2-hydroxyphenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 135675587
N-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 135622247
N-(benzylideneamino)-3-piperidin-1-ylsulfonylbenzamide
CID 2589458
N-[(E)-(5-methylfuran-2-yl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 6909722
N-[(2-bromophenyl)methylideneamino]-3-piperidin-1-ylsulfonylbenzamide
CID 2589638
N-[(E)-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 6908735
N-[(2,4-difluorophenyl)methylideneamino]-3-piperidin-1-ylsulfonylbenzamide
CID 2589534
N-[(E)-(4-bromophenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 6907579
N-[(2,4-dimethoxyphenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 2589258
N-[(4-methylsulfanylphenyl)methylideneamino]-3-piperidin-1-ylsulfonylbenzamide
CID 5099990

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of N-[(E)-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide (CID 42995076) is N-[(E)-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-[(E)-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-[(E)-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide is Cc1cc(/C=N/NC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)c(C)n1CC(C)C.
What is the InChIKey of N-[(E)-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is HHSRQWCFOKREGH-OEAKJJBVSA-N. The full InChI is InChI=1S/C22H30N4O3S/c1-16(2)15-26-17(3)12-20(18(26)4)14-23-24-22(27)19-8-7-9-21(13-19)30(28,29)25-10-5-6-11-25/h7-9,12-14,16H,5-6,10-11,15H2,1-4H3,(H,24,27)/b23-14+.
What are the key properties of N-[(E)-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide?
N-[(E)-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 430.57 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 42995076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).