1-[4-(benzenesulfonamido)phenyl]sulfonyl-3-butylurea

C17H21N3O5S2 — CID 2898891

IUPAC1-[4-(benzenesulfonamido)phenyl]sulfonyl-3-butylurea
SMILESCCCCNC(=O)NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C17H21N3O5S2/c1-2-3-13-18-17(21)20-27(24,25)16-11-9-14(10-12-16)19-26(22,23)15-7-5-4-6-8-15/h4-12,19H,2-3,13H2,1H3,(H2,18,20,21)
InChIKeySTVGNZGIBGAQOT-UHFFFAOYSA-N
MW411.51 g/mol
LogP2.28
Rot. Bonds8

About 1-[4-(benzenesulfonamido)phenyl]sulfonyl-3-butylurea

1-[4-(benzenesulfonamido)phenyl]sulfonyl-3-butylurea (PubChem CID 2898891) has the molecular formula C17H21N3O5S2 and a molecular weight of 411.51 g/mol. Its IUPAC name is 1-[4-(benzenesulfonamido)phenyl]sulfonyl-3-butylurea.

Molecular Properties

Compound Name1-[4-(benzenesulfonamido)phenyl]sulfonyl-3-butylurea
PubChem CID2898891
Molecular FormulaC17H21N3O5S2
Molecular Weight411.51 g/mol
Exact Mass411.09
IUPAC Name1-[4-(benzenesulfonamido)phenyl]sulfonyl-3-butylurea
SMILESCCCCNC(=O)NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C17H21N3O5S2/c1-2-3-13-18-17(21)20-27(24,25)16-11-9-14(10-12-16)19-26(22,23)15-7-5-4-6-8-15/h4-12,19H,2-3,13H2,1H3,(H2,18,20,21)
InChIKeySTVGNZGIBGAQOT-UHFFFAOYSA-N
XLogP2.28
TPSA121.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(benzenesulfonamido)phenyl]sulfonyl-3-butylurea?
The IUPAC name of 1-[4-(benzenesulfonamido)phenyl]sulfonyl-3-butylurea (CID 2898891) is 1-[4-(benzenesulfonamido)phenyl]sulfonyl-3-butylurea.
What is the SMILES notation for 1-[4-(benzenesulfonamido)phenyl]sulfonyl-3-butylurea?
The canonical SMILES for 1-[4-(benzenesulfonamido)phenyl]sulfonyl-3-butylurea is CCCCNC(=O)NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 1-[4-(benzenesulfonamido)phenyl]sulfonyl-3-butylurea?
The InChIKey is STVGNZGIBGAQOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O5S2/c1-2-3-13-18-17(21)20-27(24,25)16-11-9-14(10-12-16)19-26(22,23)15-7-5-4-6-8-15/h4-12,19H,2-3,13H2,1H3,(H2,18,20,21).
What are the key properties of 1-[4-(benzenesulfonamido)phenyl]sulfonyl-3-butylurea?
1-[4-(benzenesulfonamido)phenyl]sulfonyl-3-butylurea has a molecular weight of 411.51 g/mol, XLogP of 2.28, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(benzenesulfonamido)phenyl]sulfonyl-3-butylurea is sourced from PubChem (CID 2898891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).