(3-carbamoylcyclobutyl)-[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfamic acid

C19H18FN3O4S — CID 135285814

IUPAC(3-carbamoylcyclobutyl)-[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfamic acid
SMILESNC(=O)C1CC(N(c2ccc(-c3c[nH]c4cc(F)ccc34)cc2)S(=O)(=O)O)C1
InChIInChI=1S/C19H18FN3O4S/c20-13-3-6-16-17(10-22-18(16)9-13)11-1-4-14(5-2-11)23(28(25,26)27)15-7-12(8-15)19(21)24/h1-6,9-10,12,15,22H,7-8H2,(H2,21,24)(H,25,26,27)
InChIKeyRXNDTFNFQWGVCY-UHFFFAOYSA-N
MW403.44 g/mol
LogP2.85
Rot. Bonds5

About (3-carbamoylcyclobutyl)-[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfamic acid

(3-carbamoylcyclobutyl)-[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfamic acid (PubChem CID 135285814) has the molecular formula C19H18FN3O4S and a molecular weight of 403.44 g/mol. Its IUPAC name is (3-carbamoylcyclobutyl)-[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfamic acid.

Molecular Properties

Compound Name(3-carbamoylcyclobutyl)-[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfamic acid
PubChem CID135285814
Molecular FormulaC19H18FN3O4S
Molecular Weight403.44 g/mol
Exact Mass403.10
IUPAC Name(3-carbamoylcyclobutyl)-[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfamic acid
SMILESNC(=O)C1CC(N(c2ccc(-c3c[nH]c4cc(F)ccc34)cc2)S(=O)(=O)O)C1
InChIInChI=1S/C19H18FN3O4S/c20-13-3-6-16-17(10-22-18(16)9-13)11-1-4-14(5-2-11)23(28(25,26)27)15-7-12(8-15)19(21)24/h1-6,9-10,12,15,22H,7-8H2,(H2,21,24)(H,25,26,27)
InChIKeyRXNDTFNFQWGVCY-UHFFFAOYSA-N
XLogP2.85
TPSA116.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-carbamoylcyclobutyl)-[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfamic acid?
The IUPAC name of (3-carbamoylcyclobutyl)-[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfamic acid (CID 135285814) is (3-carbamoylcyclobutyl)-[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfamic acid.
What is the SMILES notation for (3-carbamoylcyclobutyl)-[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfamic acid?
The canonical SMILES for (3-carbamoylcyclobutyl)-[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfamic acid is NC(=O)C1CC(N(c2ccc(-c3c[nH]c4cc(F)ccc34)cc2)S(=O)(=O)O)C1.
What is the InChIKey of (3-carbamoylcyclobutyl)-[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfamic acid?
The InChIKey is RXNDTFNFQWGVCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3O4S/c20-13-3-6-16-17(10-22-18(16)9-13)11-1-4-14(5-2-11)23(28(25,26)27)15-7-12(8-15)19(21)24/h1-6,9-10,12,15,22H,7-8H2,(H2,21,24)(H,25,26,27).
What are the key properties of (3-carbamoylcyclobutyl)-[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfamic acid?
(3-carbamoylcyclobutyl)-[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfamic acid has a molecular weight of 403.44 g/mol, XLogP of 2.85, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-carbamoylcyclobutyl)-[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfamic acid is sourced from PubChem (CID 135285814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).