[3-[[amino-(methoxycarbonylamino)methylidene]amino]-4-(pentanoylamino)phenyl] benzenesulfonate

C20H24N4O6S — CID 135711176

IUPAC[3-[[amino-(methoxycarbonylamino)methylidene]amino]-4-(pentanoylamino)phenyl] benzenesulfonate
SMILESCCCCC(=O)Nc1ccc(OS(=O)(=O)c2ccccc2)cc1/N=C(\N)NC(=O)OC
InChIInChI=1S/C20H24N4O6S/c1-3-4-10-18(25)22-16-12-11-14(13-17(16)23-19(21)24-20(26)29-2)30-31(27,28)15-8-6-5-7-9-15/h5-9,11-13H,3-4,10H2,1-2H3,(H,22,25)(H3,21,23,24,26)
InChIKeyDYALAEHIWFZFKL-UHFFFAOYSA-N
MW448.50 g/mol
LogP2.89
Rot. Bonds8

About [3-[[amino-(methoxycarbonylamino)methylidene]amino]-4-(pentanoylamino)phenyl] benzenesulfonate

[3-[[amino-(methoxycarbonylamino)methylidene]amino]-4-(pentanoylamino)phenyl] benzenesulfonate (PubChem CID 135711176) has the molecular formula C20H24N4O6S and a molecular weight of 448.50 g/mol. Its IUPAC name is [3-[[amino-(methoxycarbonylamino)methylidene]amino]-4-(pentanoylamino)phenyl] benzenesulfonate.

Molecular Properties

Compound Name[3-[[amino-(methoxycarbonylamino)methylidene]amino]-4-(pentanoylamino)phenyl] benzenesulfonate
PubChem CID135711176
Molecular FormulaC20H24N4O6S
Molecular Weight448.50 g/mol
Exact Mass448.14
IUPAC Name[3-[[amino-(methoxycarbonylamino)methylidene]amino]-4-(pentanoylamino)phenyl] benzenesulfonate
SMILESCCCCC(=O)Nc1ccc(OS(=O)(=O)c2ccccc2)cc1/N=C(\N)NC(=O)OC
InChIInChI=1S/C20H24N4O6S/c1-3-4-10-18(25)22-16-12-11-14(13-17(16)23-19(21)24-20(26)29-2)30-31(27,28)15-8-6-5-7-9-15/h5-9,11-13H,3-4,10H2,1-2H3,(H,22,25)(H3,21,23,24,26)
InChIKeyDYALAEHIWFZFKL-UHFFFAOYSA-N
XLogP2.89
TPSA149.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[3-[[amino-(methoxycarbonylamino)methylidene]amino]-4-[(2-methoxyacetyl)amino]phenyl] benzenesulfonate
CID 135711184
phenyl 3-[[amino-(methoxycarbonylamino)methylidene]amino]-4-[(2-methoxyacetyl)amino]benzenesulfonate
CID 135711164
[3-(trifluoromethyl)phenyl] 3-[[amino-(methoxycarbonylamino)methylidene]amino]-4-[(2-methoxyacetyl)amino]benzenesulfonate
CID 135711204
[5-[[amino-(methoxycarbonylamino)methylidene]amino]-2-[(2-methoxyacetyl)amino]phenyl] 3-propoxybenzenesulfonate
CID 135984094
methyl N-[[2-(hexanoylamino)-4-phenylsulfanylphenyl]carbamothioyl]carbamate
CID 21438488
N-[2-[(1-amino-2-chloroethylidene)amino]-4-methylphenyl]pentanamide
CID 169365917
methyl N-[[2-(butanoylamino)phenyl]carbamothioyl]carbamate
CID 21451886
5-methoxy-2-(octanoylamino)benzoic acid
CID 78980039
2-(heptanoylamino)-5-methoxybenzoic acid
CID 115410928
N-[2-(1-amino-3-hydroxyprop-1-enyl)phenyl]pentanamide
CID 167063045
methyl N-[[4-phenoxy-2-(propanoylamino)phenyl]carbamothioyl]carbamate
CID 13166500
N-(2-amino-4-methoxyphenyl)-3-butylsulfonylpropanamide
CID 43615944

Frequently Asked Questions

What is the IUPAC name of [3-[[amino-(methoxycarbonylamino)methylidene]amino]-4-(pentanoylamino)phenyl] benzenesulfonate?
The IUPAC name of [3-[[amino-(methoxycarbonylamino)methylidene]amino]-4-(pentanoylamino)phenyl] benzenesulfonate (CID 135711176) is [3-[[amino-(methoxycarbonylamino)methylidene]amino]-4-(pentanoylamino)phenyl] benzenesulfonate.
What is the SMILES notation for [3-[[amino-(methoxycarbonylamino)methylidene]amino]-4-(pentanoylamino)phenyl] benzenesulfonate?
The canonical SMILES for [3-[[amino-(methoxycarbonylamino)methylidene]amino]-4-(pentanoylamino)phenyl] benzenesulfonate is CCCCC(=O)Nc1ccc(OS(=O)(=O)c2ccccc2)cc1/N=C(\N)NC(=O)OC.
What is the InChIKey of [3-[[amino-(methoxycarbonylamino)methylidene]amino]-4-(pentanoylamino)phenyl] benzenesulfonate?
The InChIKey is DYALAEHIWFZFKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O6S/c1-3-4-10-18(25)22-16-12-11-14(13-17(16)23-19(21)24-20(26)29-2)30-31(27,28)15-8-6-5-7-9-15/h5-9,11-13H,3-4,10H2,1-2H3,(H,22,25)(H3,21,23,24,26).
What are the key properties of [3-[[amino-(methoxycarbonylamino)methylidene]amino]-4-(pentanoylamino)phenyl] benzenesulfonate?
[3-[[amino-(methoxycarbonylamino)methylidene]amino]-4-(pentanoylamino)phenyl] benzenesulfonate has a molecular weight of 448.50 g/mol, XLogP of 2.89, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[amino-(methoxycarbonylamino)methylidene]amino]-4-(pentanoylamino)phenyl] benzenesulfonate is sourced from PubChem (CID 135711176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).