(2S,3R)-3-[(2,3-dichloro-4,6-disulfamoylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C15H15Cl2N3O7S2 — CID 101113201

IUPAC(2S,3R)-3-[(2,3-dichloro-4,6-disulfamoylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESNS(=O)(=O)c1cc(S(N)(=O)=O)c(NC(=O)[C@@H]2C3C=CC(C3)[C@@H]2C(=O)O)c(Cl)c1Cl
InChIInChI=1S/C15H15Cl2N3O7S2/c16-11-7(28(18,24)25)4-8(29(19,26)27)13(12(11)17)20-14(21)9-5-1-2-6(3-5)10(9)15(22)23/h1-2,4-6,9-10H,3H2,(H,20,21)(H,22,23)(H2,18,24,25)(H2,19,26,27)/t5?,6?,9-,10+/m1/s1
InChIKeyOEOWRPQULJAFQM-MIOKAVIOSA-N
MW484.34 g/mol
LogP0.75
Rot. Bonds5

About (2S,3R)-3-[(2,3-dichloro-4,6-disulfamoylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

(2S,3R)-3-[(2,3-dichloro-4,6-disulfamoylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 101113201) has the molecular formula C15H15Cl2N3O7S2 and a molecular weight of 484.34 g/mol. Its IUPAC name is (2S,3R)-3-[(2,3-dichloro-4,6-disulfamoylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R)-3-[(2,3-dichloro-4,6-disulfamoylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID101113201
Molecular FormulaC15H15Cl2N3O7S2
Molecular Weight484.34 g/mol
Exact Mass482.97
IUPAC Name(2S,3R)-3-[(2,3-dichloro-4,6-disulfamoylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESNS(=O)(=O)c1cc(S(N)(=O)=O)c(NC(=O)[C@@H]2C3C=CC(C3)[C@@H]2C(=O)O)c(Cl)c1Cl
InChIInChI=1S/C15H15Cl2N3O7S2/c16-11-7(28(18,24)25)4-8(29(19,26)27)13(12(11)17)20-14(21)9-5-1-2-6(3-5)10(9)15(22)23/h1-2,4-6,9-10H,3H2,(H,20,21)(H,22,23)(H2,18,24,25)(H2,19,26,27)/t5?,6?,9-,10+/m1/s1
InChIKeyOEOWRPQULJAFQM-MIOKAVIOSA-N
XLogP0.75
TPSA186.72 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.34
LogP ≤ 50.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-chloro-4,6-dimethylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 4570967
(1R,2S,3R,4R)-3-[(2,4,6-trimethylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98298179
(1S,2R,3R,4R)-3-[(4-bromo-3-chlorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 6554177
(1R,2S,3R,4R)-3-[(2,4-dichlorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98152603
(1R,2R,3S,4R)-3-[(2-chlorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 99782799
(1S,2R,3R,4R)-3-[(2-hydroxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 6542598
(1R,2S,3R,4S)-3-[(2-hydroxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11863612
(1S,2R,3R,4R)-3-[(3,4-dibromophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 50937493
(1R,2S,3S,4R)-3-[(5-chloro-2-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 18390508
(1R,2S,3S,4R)-3-[(3-chloro-4-fluorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98287439
(1R,2S,3S,4R)-3-[(3-chloro-4-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98292039
(1R,2S,3R,4R)-3-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98336496

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[(2,3-dichloro-4,6-disulfamoylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (2S,3R)-3-[(2,3-dichloro-4,6-disulfamoylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 101113201) is (2S,3R)-3-[(2,3-dichloro-4,6-disulfamoylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (2S,3R)-3-[(2,3-dichloro-4,6-disulfamoylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (2S,3R)-3-[(2,3-dichloro-4,6-disulfamoylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is NS(=O)(=O)c1cc(S(N)(=O)=O)c(NC(=O)[C@@H]2C3C=CC(C3)[C@@H]2C(=O)O)c(Cl)c1Cl.
What is the InChIKey of (2S,3R)-3-[(2,3-dichloro-4,6-disulfamoylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is OEOWRPQULJAFQM-MIOKAVIOSA-N. The full InChI is InChI=1S/C15H15Cl2N3O7S2/c16-11-7(28(18,24)25)4-8(29(19,26)27)13(12(11)17)20-14(21)9-5-1-2-6(3-5)10(9)15(22)23/h1-2,4-6,9-10H,3H2,(H,20,21)(H,22,23)(H2,18,24,25)(H2,19,26,27)/t5?,6?,9-,10+/m1/s1.
What are the key properties of (2S,3R)-3-[(2,3-dichloro-4,6-disulfamoylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(2S,3R)-3-[(2,3-dichloro-4,6-disulfamoylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 484.34 g/mol, XLogP of 0.75, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[(2,3-dichloro-4,6-disulfamoylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 101113201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).