N-[C-methyl-N-[(Z)-prop-1-enyl]carbonimidoyl]-4-pyrrolidin-1-ylsulfonylbenzamide

C16H21N3O3S — CID 130460986

IUPACN-[C-methyl-N-[(Z)-prop-1-enyl]carbonimidoyl]-4-pyrrolidin-1-ylsulfonylbenzamide
SMILESC/C=C\N=C(/C)NC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C16H21N3O3S/c1-3-10-17-13(2)18-16(20)14-6-8-15(9-7-14)23(21,22)19-11-4-5-12-19/h3,6-10H,4-5,11-12H2,1-2H3,(H,17,18,20)/b10-3-
InChIKeyZHUDOZITNGCLRP-KMKOMSMNSA-N
MW335.43 g/mol
LogP2.15
Rot. Bonds4

About N-[C-methyl-N-[(Z)-prop-1-enyl]carbonimidoyl]-4-pyrrolidin-1-ylsulfonylbenzamide

N-[C-methyl-N-[(Z)-prop-1-enyl]carbonimidoyl]-4-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 130460986) has the molecular formula C16H21N3O3S and a molecular weight of 335.43 g/mol. Its IUPAC name is N-[C-methyl-N-[(Z)-prop-1-enyl]carbonimidoyl]-4-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[C-methyl-N-[(Z)-prop-1-enyl]carbonimidoyl]-4-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID130460986
Molecular FormulaC16H21N3O3S
Molecular Weight335.43 g/mol
Exact Mass335.13
IUPAC NameN-[C-methyl-N-[(Z)-prop-1-enyl]carbonimidoyl]-4-pyrrolidin-1-ylsulfonylbenzamide
SMILESC/C=C\N=C(/C)NC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C16H21N3O3S/c1-3-10-17-13(2)18-16(20)14-6-8-15(9-7-14)23(21,22)19-11-4-5-12-19/h3,6-10H,4-5,11-12H2,1-2H3,(H,17,18,20)/b10-3-
InChIKeyZHUDOZITNGCLRP-KMKOMSMNSA-N
XLogP2.15
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[C-methyl-N-[(Z)-prop-1-enyl]carbonimidoyl]-4-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of N-[C-methyl-N-[(Z)-prop-1-enyl]carbonimidoyl]-4-pyrrolidin-1-ylsulfonylbenzamide (CID 130460986) is N-[C-methyl-N-[(Z)-prop-1-enyl]carbonimidoyl]-4-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-[C-methyl-N-[(Z)-prop-1-enyl]carbonimidoyl]-4-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-[C-methyl-N-[(Z)-prop-1-enyl]carbonimidoyl]-4-pyrrolidin-1-ylsulfonylbenzamide is C/C=C\N=C(/C)NC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of N-[C-methyl-N-[(Z)-prop-1-enyl]carbonimidoyl]-4-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is ZHUDOZITNGCLRP-KMKOMSMNSA-N. The full InChI is InChI=1S/C16H21N3O3S/c1-3-10-17-13(2)18-16(20)14-6-8-15(9-7-14)23(21,22)19-11-4-5-12-19/h3,6-10H,4-5,11-12H2,1-2H3,(H,17,18,20)/b10-3-.
What are the key properties of N-[C-methyl-N-[(Z)-prop-1-enyl]carbonimidoyl]-4-pyrrolidin-1-ylsulfonylbenzamide?
N-[C-methyl-N-[(Z)-prop-1-enyl]carbonimidoyl]-4-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 335.43 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[C-methyl-N-[(Z)-prop-1-enyl]carbonimidoyl]-4-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 130460986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).