2-butoxy-N-[[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]carbamothioyl]benzamide

C26H27N3O4S2 — CID 4941479

IUPAC2-butoxy-N-[[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]carbamothioyl]benzamide
SMILESCCCCOc1ccccc1C(=O)NC(=S)Nc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1
InChIInChI=1S/C26H27N3O4S2/c1-2-3-18-33-24-11-7-5-9-22(24)25(30)28-26(34)27-20-12-14-21(15-13-20)35(31,32)29-17-16-19-8-4-6-10-23(19)29/h4-15H,2-3,16-18H2,1H3,(H2,27,28,30,34)
InChIKeyYPZBVACPRGGWBO-UHFFFAOYSA-N
MW509.65 g/mol
LogP4.74
Rot. Bonds8

About 2-butoxy-N-[[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]carbamothioyl]benzamide

2-butoxy-N-[[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]carbamothioyl]benzamide (PubChem CID 4941479) has the molecular formula C26H27N3O4S2 and a molecular weight of 509.65 g/mol. Its IUPAC name is 2-butoxy-N-[[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name2-butoxy-N-[[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]carbamothioyl]benzamide
PubChem CID4941479
Molecular FormulaC26H27N3O4S2
Molecular Weight509.65 g/mol
Exact Mass509.14
IUPAC Name2-butoxy-N-[[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]carbamothioyl]benzamide
SMILESCCCCOc1ccccc1C(=O)NC(=S)Nc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1
InChIInChI=1S/C26H27N3O4S2/c1-2-3-18-33-24-11-7-5-9-22(24)25(30)28-26(34)27-20-12-14-21(15-13-20)35(31,32)29-17-16-19-8-4-6-10-23(19)29/h4-15H,2-3,16-18H2,1H3,(H2,27,28,30,34)
InChIKeyYPZBVACPRGGWBO-UHFFFAOYSA-N
XLogP4.74
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.65
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]carbamothioyl]-2-(2-ethoxyethoxy)benzamide
CID 17122995
N-[[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]carbamothioyl]-2-fluorobenzamide
CID 4950375
N-[[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-2-pentoxybenzamide
CID 4947253
N-[(4-butoxyphenyl)carbamothioyl]-2-pentoxybenzamide
CID 4947260
2,4-dichloro-N-[[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]carbamothioyl]benzamide
CID 3521037
N-[[4-(dimethylsulfamoyl)phenyl]carbamothioyl]-2-hexoxybenzamide
CID 4942610
2-(2-methoxyethoxy)-N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]benzamide
CID 17355942
N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17355940
N-[(4-heptoxyphenyl)carbamothioyl]-2-pentoxybenzamide
CID 4951666
5-bromo-N-[[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide
CID 17051967
N-[(4-hexoxyphenyl)carbamothioyl]-2-propoxybenzamide
CID 4948875
N-[(4-bromophenyl)carbamothioyl]-2-pentoxybenzamide
CID 4946998

Frequently Asked Questions

What is the IUPAC name of 2-butoxy-N-[[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 2-butoxy-N-[[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]carbamothioyl]benzamide (CID 4941479) is 2-butoxy-N-[[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 2-butoxy-N-[[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 2-butoxy-N-[[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]carbamothioyl]benzamide is CCCCOc1ccccc1C(=O)NC(=S)Nc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1.
What is the InChIKey of 2-butoxy-N-[[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]carbamothioyl]benzamide?
The InChIKey is YPZBVACPRGGWBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O4S2/c1-2-3-18-33-24-11-7-5-9-22(24)25(30)28-26(34)27-20-12-14-21(15-13-20)35(31,32)29-17-16-19-8-4-6-10-23(19)29/h4-15H,2-3,16-18H2,1H3,(H2,27,28,30,34).
What are the key properties of 2-butoxy-N-[[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]carbamothioyl]benzamide?
2-butoxy-N-[[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]carbamothioyl]benzamide has a molecular weight of 509.65 g/mol, XLogP of 4.74, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-N-[[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 4941479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).