2-carbamoyl-6-[(4,5-difluoro-2-sulfobenzoyl)amino]-3,4,5-trifluorobenzenesulfonic acid

C14H7F5N2O8S2 — CID 139941542

IUPAC2-carbamoyl-6-[(4,5-difluoro-2-sulfobenzoyl)amino]-3,4,5-trifluorobenzenesulfonic acid
SMILESNC(=O)c1c(F)c(F)c(F)c(NC(=O)c2cc(F)c(F)cc2S(=O)(=O)O)c1S(=O)(=O)O
InChIInChI=1S/C14H7F5N2O8S2/c15-4-1-3(6(2-5(4)16)30(24,25)26)14(23)21-11-10(19)9(18)8(17)7(13(20)22)12(11)31(27,28)29/h1-2H,(H2,20,22)(H,21,23)(H,24,25,26)(H,27,28,29)
InChIKeyNFDKFMHHKBNSGD-UHFFFAOYSA-N
MW490.34 g/mol
LogP1.23
Rot. Bonds5

About 2-carbamoyl-6-[(4,5-difluoro-2-sulfobenzoyl)amino]-3,4,5-trifluorobenzenesulfonic acid

2-carbamoyl-6-[(4,5-difluoro-2-sulfobenzoyl)amino]-3,4,5-trifluorobenzenesulfonic acid (PubChem CID 139941542) has the molecular formula C14H7F5N2O8S2 and a molecular weight of 490.34 g/mol. Its IUPAC name is 2-carbamoyl-6-[(4,5-difluoro-2-sulfobenzoyl)amino]-3,4,5-trifluorobenzenesulfonic acid.

Molecular Properties

Compound Name2-carbamoyl-6-[(4,5-difluoro-2-sulfobenzoyl)amino]-3,4,5-trifluorobenzenesulfonic acid
PubChem CID139941542
Molecular FormulaC14H7F5N2O8S2
Molecular Weight490.34 g/mol
Exact Mass489.96
IUPAC Name2-carbamoyl-6-[(4,5-difluoro-2-sulfobenzoyl)amino]-3,4,5-trifluorobenzenesulfonic acid
SMILESNC(=O)c1c(F)c(F)c(F)c(NC(=O)c2cc(F)c(F)cc2S(=O)(=O)O)c1S(=O)(=O)O
InChIInChI=1S/C14H7F5N2O8S2/c15-4-1-3(6(2-5(4)16)30(24,25)26)14(23)21-11-10(19)9(18)8(17)7(13(20)22)12(11)31(27,28)29/h1-2H,(H2,20,22)(H,21,23)(H,24,25,26)(H,27,28,29)
InChIKeyNFDKFMHHKBNSGD-UHFFFAOYSA-N
XLogP1.23
TPSA180.93 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.34
LogP ≤ 51.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-carbamoyl-4,5-difluorobenzenesulfonic acid
CID 157144700
2,3,5-trifluorobenzene-1,4-dicarboxamide
CID 87161201
2,3,5,6-tetrafluorobenzenesulfonic acid
CID 12504399
tert-butyl N-(2-carbamoyl-3,4,5,6-tetrafluorophenyl)carbamate
CID 58895114
2-(ethylamino)-4,5-difluorobenzamide
CID 174841980
2-amino-N-(2,6-dichloro-4-fluorophenyl)-4,5-difluorobenzamide
CID 83077757
2-amino-4,5-difluoro-N-(3,4,5-trifluorophenyl)benzamide
CID 62810133
hydroxy-methylidene-oxo-(2,3,4,5-tetrafluorophenyl)-λ6-sulfane
CID 57124852
N-(2,3,5,6-tetrafluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19414444
2-amino-4,5-difluorobenzamide
CID 16640510
4-amino-3-fluorobenzene-1,2-disulfonic acid
CID 57273977
5-amino-2-methyl-N-(2,3,5,6-tetrafluorophenyl)benzamide
CID 107641249

Frequently Asked Questions

What is the IUPAC name of 2-carbamoyl-6-[(4,5-difluoro-2-sulfobenzoyl)amino]-3,4,5-trifluorobenzenesulfonic acid?
The IUPAC name of 2-carbamoyl-6-[(4,5-difluoro-2-sulfobenzoyl)amino]-3,4,5-trifluorobenzenesulfonic acid (CID 139941542) is 2-carbamoyl-6-[(4,5-difluoro-2-sulfobenzoyl)amino]-3,4,5-trifluorobenzenesulfonic acid.
What is the SMILES notation for 2-carbamoyl-6-[(4,5-difluoro-2-sulfobenzoyl)amino]-3,4,5-trifluorobenzenesulfonic acid?
The canonical SMILES for 2-carbamoyl-6-[(4,5-difluoro-2-sulfobenzoyl)amino]-3,4,5-trifluorobenzenesulfonic acid is NC(=O)c1c(F)c(F)c(F)c(NC(=O)c2cc(F)c(F)cc2S(=O)(=O)O)c1S(=O)(=O)O.
What is the InChIKey of 2-carbamoyl-6-[(4,5-difluoro-2-sulfobenzoyl)amino]-3,4,5-trifluorobenzenesulfonic acid?
The InChIKey is NFDKFMHHKBNSGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7F5N2O8S2/c15-4-1-3(6(2-5(4)16)30(24,25)26)14(23)21-11-10(19)9(18)8(17)7(13(20)22)12(11)31(27,28)29/h1-2H,(H2,20,22)(H,21,23)(H,24,25,26)(H,27,28,29).
What are the key properties of 2-carbamoyl-6-[(4,5-difluoro-2-sulfobenzoyl)amino]-3,4,5-trifluorobenzenesulfonic acid?
2-carbamoyl-6-[(4,5-difluoro-2-sulfobenzoyl)amino]-3,4,5-trifluorobenzenesulfonic acid has a molecular weight of 490.34 g/mol, XLogP of 1.23, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carbamoyl-6-[(4,5-difluoro-2-sulfobenzoyl)amino]-3,4,5-trifluorobenzenesulfonic acid is sourced from PubChem (CID 139941542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).