N-carbamimidoyl-N-[3-(1H-imidazol-2-yl)phenoxy]-3-methylsulfonylbenzamide

C18H17N5O4S — CID 19698721

IUPACN-carbamimidoyl-N-[3-(1H-imidazol-2-yl)phenoxy]-3-methylsulfonylbenzamide
SMILES[H]/N=C(\N)N(Oc1cccc(-c2ncc[nH]2)c1)C(=O)c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C18H17N5O4S/c1-28(25,26)15-7-3-5-13(11-15)17(24)23(18(19)20)27-14-6-2-4-12(10-14)16-21-8-9-22-16/h2-11H,1H3,(H3,19,20)(H,21,22)
InChIKeyCKCCNWGRFSMCET-UHFFFAOYSA-N
MW399.43 g/mol
LogP1.81
Rot. Bonds5

About N-carbamimidoyl-N-[3-(1H-imidazol-2-yl)phenoxy]-3-methylsulfonylbenzamide

N-carbamimidoyl-N-[3-(1H-imidazol-2-yl)phenoxy]-3-methylsulfonylbenzamide (PubChem CID 19698721) has the molecular formula C18H17N5O4S and a molecular weight of 399.43 g/mol. Its IUPAC name is N-carbamimidoyl-N-[3-(1H-imidazol-2-yl)phenoxy]-3-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-carbamimidoyl-N-[3-(1H-imidazol-2-yl)phenoxy]-3-methylsulfonylbenzamide
PubChem CID19698721
Molecular FormulaC18H17N5O4S
Molecular Weight399.43 g/mol
Exact Mass399.10
IUPAC NameN-carbamimidoyl-N-[3-(1H-imidazol-2-yl)phenoxy]-3-methylsulfonylbenzamide
SMILES[H]/N=C(\N)N(Oc1cccc(-c2ncc[nH]2)c1)C(=O)c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C18H17N5O4S/c1-28(25,26)15-7-3-5-13(11-15)17(24)23(18(19)20)27-14-6-2-4-12(10-14)16-21-8-9-22-16/h2-11H,1H3,(H3,19,20)(H,21,22)
InChIKeyCKCCNWGRFSMCET-UHFFFAOYSA-N
XLogP1.81
TPSA142.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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-carbamimidoyl-N-[3-(1H-imidazol-2-yl)phenoxy]-3-methylsulfonylbenzamide?
The IUPAC name of N-carbamimidoyl-N-[3-(1H-imidazol-2-yl)phenoxy]-3-methylsulfonylbenzamide (CID 19698721) is N-carbamimidoyl-N-[3-(1H-imidazol-2-yl)phenoxy]-3-methylsulfonylbenzamide.
What is the SMILES notation for N-carbamimidoyl-N-[3-(1H-imidazol-2-yl)phenoxy]-3-methylsulfonylbenzamide?
The canonical SMILES for N-carbamimidoyl-N-[3-(1H-imidazol-2-yl)phenoxy]-3-methylsulfonylbenzamide is [H]/N=C(\N)N(Oc1cccc(-c2ncc[nH]2)c1)C(=O)c1cccc(S(C)(=O)=O)c1.
What is the InChIKey of N-carbamimidoyl-N-[3-(1H-imidazol-2-yl)phenoxy]-3-methylsulfonylbenzamide?
The InChIKey is CKCCNWGRFSMCET-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O4S/c1-28(25,26)15-7-3-5-13(11-15)17(24)23(18(19)20)27-14-6-2-4-12(10-14)16-21-8-9-22-16/h2-11H,1H3,(H3,19,20)(H,21,22).
What are the key properties of N-carbamimidoyl-N-[3-(1H-imidazol-2-yl)phenoxy]-3-methylsulfonylbenzamide?
N-carbamimidoyl-N-[3-(1H-imidazol-2-yl)phenoxy]-3-methylsulfonylbenzamide has a molecular weight of 399.43 g/mol, XLogP of 1.81, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-carbamimidoyl-N-[3-(1H-imidazol-2-yl)phenoxy]-3-methylsulfonylbenzamide is sourced from PubChem (CID 19698721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).