2-[[5-[(4-carbamimidoylphenyl)methylcarbamoyl]naphthalen-2-yl]-(3,5-dichlorophenyl)sulfonylamino]acetic acid

C27H22Cl2N4O5S — CID 68972193

IUPAC2-[[5-[(4-carbamimidoylphenyl)methylcarbamoyl]naphthalen-2-yl]-(3,5-dichlorophenyl)sulfonylamino]acetic acid
SMILES[H]/N=C(\N)c1ccc(CNC(=O)c2cccc3cc(N(CC(=O)O)S(=O)(=O)c4cc(Cl)cc(Cl)c4)ccc23)cc1
InChIInChI=1S/C27H22Cl2N4O5S/c28-19-11-20(29)13-22(12-19)39(37,38)33(15-25(34)35)21-8-9-23-18(10-21)2-1-3-24(23)27(36)32-14-16-4-6-17(7-5-16)26(30)31/h1-13H,14-15H2,(H3,30,31)(H,32,36)(H,34,35)
InChIKeyRQUXATWVEUGMTE-UHFFFAOYSA-N
MW585.47 g/mol
LogP4.64
Rot. Bonds9

About 2-[[5-[(4-carbamimidoylphenyl)methylcarbamoyl]naphthalen-2-yl]-(3,5-dichlorophenyl)sulfonylamino]acetic acid

2-[[5-[(4-carbamimidoylphenyl)methylcarbamoyl]naphthalen-2-yl]-(3,5-dichlorophenyl)sulfonylamino]acetic acid (PubChem CID 68972193) has the molecular formula C27H22Cl2N4O5S and a molecular weight of 585.47 g/mol. Its IUPAC name is 2-[[5-[(4-carbamimidoylphenyl)methylcarbamoyl]naphthalen-2-yl]-(3,5-dichlorophenyl)sulfonylamino]acetic acid.

Molecular Properties

Compound Name2-[[5-[(4-carbamimidoylphenyl)methylcarbamoyl]naphthalen-2-yl]-(3,5-dichlorophenyl)sulfonylamino]acetic acid
PubChem CID68972193
Molecular FormulaC27H22Cl2N4O5S
Molecular Weight585.47 g/mol
Exact Mass584.07
IUPAC Name2-[[5-[(4-carbamimidoylphenyl)methylcarbamoyl]naphthalen-2-yl]-(3,5-dichlorophenyl)sulfonylamino]acetic acid
SMILES[H]/N=C(\N)c1ccc(CNC(=O)c2cccc3cc(N(CC(=O)O)S(=O)(=O)c4cc(Cl)cc(Cl)c4)ccc23)cc1
InChIInChI=1S/C27H22Cl2N4O5S/c28-19-11-20(29)13-22(12-19)39(37,38)33(15-25(34)35)21-8-9-23-18(10-21)2-1-3-24(23)27(36)32-14-16-4-6-17(7-5-16)26(30)31/h1-13H,14-15H2,(H3,30,31)(H,32,36)(H,34,35)
InChIKeyRQUXATWVEUGMTE-UHFFFAOYSA-N
XLogP4.64
TPSA153.65 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.47
LogP ≤ 54.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(3,5-dichlorophenyl)sulfonyl-[5-[[3-(dimethylcarbamoyl)phenyl]methylcarbamoyl]naphthalen-2-yl]amino]acetic acid
CID 66992069
2-[[5-[3-(4-carbamoylphenyl)propanoyl]naphthalen-2-yl]-(3,5-dichlorophenyl)sulfonylamino]acetic acid
CID 58496655
N-[(4-carbamimidoylphenyl)methyl]-6-[(3-chlorophenyl)sulfonylamino]naphthalene-1-carboxamide;hydrochloride
CID 67614478
2-[[3-[(4-carbamimidoylphenyl)methylcarbamoyl]-1-methylindol-6-yl]-quinolin-8-ylsulfonylamino]acetic acid
CID 54026175
butyl 2-[(3,5-dichlorophenyl)sulfonyl-[5-(pyridin-3-ylmethylcarbamoyl)naphthalen-2-yl]amino]acetate
CID 90851206
4-[[[6-[(3,5-dichlorophenyl)sulfonylamino]naphthalene-1-carbonyl]amino]methyl]benzoic acid
CID 70668420
N-[(4-carbamimidoylphenyl)methyl]-6-(2-oxoethylamino)naphthalene-1-carboxamide
CID 173306551
[4-[[[6-[(3,5-dichlorophenyl)sulfonylamino]naphthalene-1-carbonyl]amino]methyl]phenyl]methylcarbamic acid
CID 68972956
tert-butyl 2-[[6-(benzylcarbamoyl)naphthalen-2-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate
CID 58497002
butyl 2-[(3,5-dichlorophenyl)sulfonyl-[5-[(Z)-N'-hydroxycarbamimidoyl]naphthalen-2-yl]amino]acetate
CID 140570306
tert-butyl 2-[[5-[(3-carbamoylphenyl)methylcarbamoyl]naphthalen-1-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate
CID 70668263
tert-butyl 2-[[5-[benzyl(methyl)carbamoyl]naphthalen-2-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate
CID 58496919

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-carbamimidoylphenyl)methylcarbamoyl]naphthalen-2-yl]-(3,5-dichlorophenyl)sulfonylamino]acetic acid?
The IUPAC name of 2-[[5-[(4-carbamimidoylphenyl)methylcarbamoyl]naphthalen-2-yl]-(3,5-dichlorophenyl)sulfonylamino]acetic acid (CID 68972193) is 2-[[5-[(4-carbamimidoylphenyl)methylcarbamoyl]naphthalen-2-yl]-(3,5-dichlorophenyl)sulfonylamino]acetic acid.
What is the SMILES notation for 2-[[5-[(4-carbamimidoylphenyl)methylcarbamoyl]naphthalen-2-yl]-(3,5-dichlorophenyl)sulfonylamino]acetic acid?
The canonical SMILES for 2-[[5-[(4-carbamimidoylphenyl)methylcarbamoyl]naphthalen-2-yl]-(3,5-dichlorophenyl)sulfonylamino]acetic acid is [H]/N=C(\N)c1ccc(CNC(=O)c2cccc3cc(N(CC(=O)O)S(=O)(=O)c4cc(Cl)cc(Cl)c4)ccc23)cc1.
What is the InChIKey of 2-[[5-[(4-carbamimidoylphenyl)methylcarbamoyl]naphthalen-2-yl]-(3,5-dichlorophenyl)sulfonylamino]acetic acid?
The InChIKey is RQUXATWVEUGMTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22Cl2N4O5S/c28-19-11-20(29)13-22(12-19)39(37,38)33(15-25(34)35)21-8-9-23-18(10-21)2-1-3-24(23)27(36)32-14-16-4-6-17(7-5-16)26(30)31/h1-13H,14-15H2,(H3,30,31)(H,32,36)(H,34,35).
What are the key properties of 2-[[5-[(4-carbamimidoylphenyl)methylcarbamoyl]naphthalen-2-yl]-(3,5-dichlorophenyl)sulfonylamino]acetic acid?
2-[[5-[(4-carbamimidoylphenyl)methylcarbamoyl]naphthalen-2-yl]-(3,5-dichlorophenyl)sulfonylamino]acetic acid has a molecular weight of 585.47 g/mol, XLogP of 4.64, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-carbamimidoylphenyl)methylcarbamoyl]naphthalen-2-yl]-(3,5-dichlorophenyl)sulfonylamino]acetic acid is sourced from PubChem (CID 68972193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).