4-(carbamoylamino)sulfanylbutyl 3-[(4-methylphenyl)sulfonylcarbamoylamino]benzoate

C20H24N4O6S2 — CID 87975674

IUPAC4-(carbamoylamino)sulfanylbutyl 3-[(4-methylphenyl)sulfonylcarbamoylamino]benzoate
SMILESCc1ccc(S(=O)(=O)NC(=O)Nc2cccc(C(=O)OCCCCSNC(N)=O)c2)cc1
InChIInChI=1S/C20H24N4O6S2/c1-14-7-9-17(10-8-14)32(28,29)24-20(27)22-16-6-4-5-15(13-16)18(25)30-11-2-3-12-31-23-19(21)26/h4-10,13H,2-3,11-12H2,1H3,(H3,21,23,26)(H2,22,24,27)
InChIKeyBPCINOZDQNSWMK-UHFFFAOYSA-N
MW480.57 g/mol
LogP2.76
Rot. Bonds10

About 4-(carbamoylamino)sulfanylbutyl 3-[(4-methylphenyl)sulfonylcarbamoylamino]benzoate

4-(carbamoylamino)sulfanylbutyl 3-[(4-methylphenyl)sulfonylcarbamoylamino]benzoate (PubChem CID 87975674) has the molecular formula C20H24N4O6S2 and a molecular weight of 480.57 g/mol. Its IUPAC name is 4-(carbamoylamino)sulfanylbutyl 3-[(4-methylphenyl)sulfonylcarbamoylamino]benzoate.

Molecular Properties

Compound Name4-(carbamoylamino)sulfanylbutyl 3-[(4-methylphenyl)sulfonylcarbamoylamino]benzoate
PubChem CID87975674
Molecular FormulaC20H24N4O6S2
Molecular Weight480.57 g/mol
Exact Mass480.11
IUPAC Name4-(carbamoylamino)sulfanylbutyl 3-[(4-methylphenyl)sulfonylcarbamoylamino]benzoate
SMILESCc1ccc(S(=O)(=O)NC(=O)Nc2cccc(C(=O)OCCCCSNC(N)=O)c2)cc1
InChIInChI=1S/C20H24N4O6S2/c1-14-7-9-17(10-8-14)32(28,29)24-20(27)22-16-6-4-5-15(13-16)18(25)30-11-2-3-12-31-23-19(21)26/h4-10,13H,2-3,11-12H2,1H3,(H3,21,23,26)(H2,22,24,27)
InChIKeyBPCINOZDQNSWMK-UHFFFAOYSA-N
XLogP2.76
TPSA156.69 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.57
LogP ≤ 52.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

7-[3-[(3-methylphenyl)sulfonylcarbamoylamino]benzoyl]oxyheptyl 3-[(3-methylphenyl)sulfonylcarbamoylamino]benzoate
CID 23070388
benzyl 3-[(4-methylphenyl)sulfonylcarbamoylamino]benzoate
CID 22564869
4-(carbamoylamino)sulfanylbutyl 2-amino-3-[(4-methylphenyl)sulfonylcarbamoyl]benzoate
CID 87975062
2-[2-[2-[3-[(3-methylphenyl)sulfonylcarbamoylamino]benzoyl]oxyethoxy]ethoxy]ethyl 3-[(3-methylphenyl)sulfonylcarbamoylamino]benzoate
CID 90797650
9-(4-methylphenyl)sulfonylnonyl 4-[(4-methylphenyl)sulfonylcarbamoylamino]benzoate
CID 22564965
(2-chlorophenyl) 3-[(4-methylphenyl)sulfonylcarbamoylamino]benzoate
CID 22564866
butyl 3-[(2-chlorophenyl)sulfonylcarbamoylamino]benzoate
CID 22564863
3-(1,3-dioxoisoindol-2-yl)propyl 4-[(4-methylphenyl)sulfonylcarbamoylamino]benzoate
CID 22564795
3-[(4-carboxyphenyl)sulfonylcarbamoylamino]benzoic acid
CID 67689282
3-[(3-methylphenyl)sulfonylcarbamoylamino]benzoic acid
CID 90959101
1-[3-(benzenesulfonamido)phenyl]-3-(4-methylphenyl)sulfonylurea
CID 146591354
[3-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]phosphonic acid
CID 90890500

Frequently Asked Questions

What is the IUPAC name of 4-(carbamoylamino)sulfanylbutyl 3-[(4-methylphenyl)sulfonylcarbamoylamino]benzoate?
The IUPAC name of 4-(carbamoylamino)sulfanylbutyl 3-[(4-methylphenyl)sulfonylcarbamoylamino]benzoate (CID 87975674) is 4-(carbamoylamino)sulfanylbutyl 3-[(4-methylphenyl)sulfonylcarbamoylamino]benzoate.
What is the SMILES notation for 4-(carbamoylamino)sulfanylbutyl 3-[(4-methylphenyl)sulfonylcarbamoylamino]benzoate?
The canonical SMILES for 4-(carbamoylamino)sulfanylbutyl 3-[(4-methylphenyl)sulfonylcarbamoylamino]benzoate is Cc1ccc(S(=O)(=O)NC(=O)Nc2cccc(C(=O)OCCCCSNC(N)=O)c2)cc1.
What is the InChIKey of 4-(carbamoylamino)sulfanylbutyl 3-[(4-methylphenyl)sulfonylcarbamoylamino]benzoate?
The InChIKey is BPCINOZDQNSWMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O6S2/c1-14-7-9-17(10-8-14)32(28,29)24-20(27)22-16-6-4-5-15(13-16)18(25)30-11-2-3-12-31-23-19(21)26/h4-10,13H,2-3,11-12H2,1H3,(H3,21,23,26)(H2,22,24,27).
What are the key properties of 4-(carbamoylamino)sulfanylbutyl 3-[(4-methylphenyl)sulfonylcarbamoylamino]benzoate?
4-(carbamoylamino)sulfanylbutyl 3-[(4-methylphenyl)sulfonylcarbamoylamino]benzoate has a molecular weight of 480.57 g/mol, XLogP of 2.76, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(carbamoylamino)sulfanylbutyl 3-[(4-methylphenyl)sulfonylcarbamoylamino]benzoate is sourced from PubChem (CID 87975674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).