4-(carbamoylamino)sulfanylbutyl 2-amino-3-[(4-methylphenyl)sulfonylcarbamoyl]benzoate

C20H24N4O6S2 — CID 87975062

IUPAC4-(carbamoylamino)sulfanylbutyl 2-amino-3-[(4-methylphenyl)sulfonylcarbamoyl]benzoate
SMILESCc1ccc(S(=O)(=O)NC(=O)c2cccc(C(=O)OCCCCSNC(N)=O)c2N)cc1
InChIInChI=1S/C20H24N4O6S2/c1-13-7-9-14(10-8-13)32(28,29)24-18(25)15-5-4-6-16(17(15)21)19(26)30-11-2-3-12-31-23-20(22)27/h4-10H,2-3,11-12,21H2,1H3,(H,24,25)(H3,22,23,27)
InChIKeyVOTLALCWKHASKG-UHFFFAOYSA-N
MW480.57 g/mol
LogP1.95
Rot. Bonds10

About 4-(carbamoylamino)sulfanylbutyl 2-amino-3-[(4-methylphenyl)sulfonylcarbamoyl]benzoate

4-(carbamoylamino)sulfanylbutyl 2-amino-3-[(4-methylphenyl)sulfonylcarbamoyl]benzoate (PubChem CID 87975062) has the molecular formula C20H24N4O6S2 and a molecular weight of 480.57 g/mol. Its IUPAC name is 4-(carbamoylamino)sulfanylbutyl 2-amino-3-[(4-methylphenyl)sulfonylcarbamoyl]benzoate.

Molecular Properties

Compound Name4-(carbamoylamino)sulfanylbutyl 2-amino-3-[(4-methylphenyl)sulfonylcarbamoyl]benzoate
PubChem CID87975062
Molecular FormulaC20H24N4O6S2
Molecular Weight480.57 g/mol
Exact Mass480.11
IUPAC Name4-(carbamoylamino)sulfanylbutyl 2-amino-3-[(4-methylphenyl)sulfonylcarbamoyl]benzoate
SMILESCc1ccc(S(=O)(=O)NC(=O)c2cccc(C(=O)OCCCCSNC(N)=O)c2N)cc1
InChIInChI=1S/C20H24N4O6S2/c1-13-7-9-14(10-8-13)32(28,29)24-18(25)15-5-4-6-16(17(15)21)19(26)30-11-2-3-12-31-23-20(22)27/h4-10H,2-3,11-12,21H2,1H3,(H,24,25)(H3,22,23,27)
InChIKeyVOTLALCWKHASKG-UHFFFAOYSA-N
XLogP1.95
TPSA170.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.57
LogP ≤ 51.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(carbamoylamino)sulfanylbutyl 2-amino-3-[(4-methylphenyl)sulfonylcarbamoyl]benzoate?
The IUPAC name of 4-(carbamoylamino)sulfanylbutyl 2-amino-3-[(4-methylphenyl)sulfonylcarbamoyl]benzoate (CID 87975062) is 4-(carbamoylamino)sulfanylbutyl 2-amino-3-[(4-methylphenyl)sulfonylcarbamoyl]benzoate.
What is the SMILES notation for 4-(carbamoylamino)sulfanylbutyl 2-amino-3-[(4-methylphenyl)sulfonylcarbamoyl]benzoate?
The canonical SMILES for 4-(carbamoylamino)sulfanylbutyl 2-amino-3-[(4-methylphenyl)sulfonylcarbamoyl]benzoate is Cc1ccc(S(=O)(=O)NC(=O)c2cccc(C(=O)OCCCCSNC(N)=O)c2N)cc1.
What is the InChIKey of 4-(carbamoylamino)sulfanylbutyl 2-amino-3-[(4-methylphenyl)sulfonylcarbamoyl]benzoate?
The InChIKey is VOTLALCWKHASKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O6S2/c1-13-7-9-14(10-8-13)32(28,29)24-18(25)15-5-4-6-16(17(15)21)19(26)30-11-2-3-12-31-23-20(22)27/h4-10H,2-3,11-12,21H2,1H3,(H,24,25)(H3,22,23,27).
What are the key properties of 4-(carbamoylamino)sulfanylbutyl 2-amino-3-[(4-methylphenyl)sulfonylcarbamoyl]benzoate?
4-(carbamoylamino)sulfanylbutyl 2-amino-3-[(4-methylphenyl)sulfonylcarbamoyl]benzoate has a molecular weight of 480.57 g/mol, XLogP of 1.95, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(carbamoylamino)sulfanylbutyl 2-amino-3-[(4-methylphenyl)sulfonylcarbamoyl]benzoate is sourced from PubChem (CID 87975062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).