N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide

C19H22N4O5S — CID 135679663

IUPACN-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESCc1ncc(CO)c(/C=N/NC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)c1O
InChIInChI=1S/C19H22N4O5S/c1-13-18(25)17(15(12-24)10-20-13)11-21-22-19(26)14-5-4-6-16(9-14)29(27,28)23-7-2-3-8-23/h4-6,9-11,24-25H,2-3,7-8,12H2,1H3,(H,22,26)/b21-11+
InChIKeyLFHHKSCBFQDXTK-SRZZPIQSSA-N
MW418.48 g/mol
LogP1.14
Rot. Bonds6

About N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide

N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 135679663) has the molecular formula C19H22N4O5S and a molecular weight of 418.48 g/mol. Its IUPAC name is N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID135679663
Molecular FormulaC19H22N4O5S
Molecular Weight418.48 g/mol
Exact Mass418.13
IUPAC NameN-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESCc1ncc(CO)c(/C=N/NC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)c1O
InChIInChI=1S/C19H22N4O5S/c1-13-18(25)17(15(12-24)10-20-13)11-21-22-19(26)14-5-4-6-16(9-14)29(27,28)23-7-2-3-8-23/h4-6,9-11,24-25H,2-3,7-8,12H2,1H3,(H,22,26)/b21-11+
InChIKeyLFHHKSCBFQDXTK-SRZZPIQSSA-N
XLogP1.14
TPSA132.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide (CID 135679663) is N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide is Cc1ncc(CO)c(/C=N/NC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)c1O.
What is the InChIKey of N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is LFHHKSCBFQDXTK-SRZZPIQSSA-N. The full InChI is InChI=1S/C19H22N4O5S/c1-13-18(25)17(15(12-24)10-20-13)11-21-22-19(26)14-5-4-6-16(9-14)29(27,28)23-7-2-3-8-23/h4-6,9-11,24-25H,2-3,7-8,12H2,1H3,(H,22,26)/b21-11+.
What are the key properties of N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide?
N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 418.48 g/mol, XLogP of 1.14, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 135679663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).