N-butyl-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3H-benzimidazole-5-sulfonamide

C21H24N4O3S2 — CID 2461509

IUPACN-butyl-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3H-benzimidazole-5-sulfonamide
SMILESCCCCNS(=O)(=O)c1ccc2nc(SCC(=O)N3CCc4ccccc43)[nH]c2c1
InChIInChI=1S/C21H24N4O3S2/c1-2-3-11-22-30(27,28)16-8-9-17-18(13-16)24-21(23-17)29-14-20(26)25-12-10-15-6-4-5-7-19(15)25/h4-9,13,22H,2-3,10-12,14H2,1H3,(H,23,24)
InChIKeyNRWBBNLQCPCRCB-UHFFFAOYSA-N
MW444.58 g/mol
LogP3.32
Rot. Bonds8

About N-butyl-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3H-benzimidazole-5-sulfonamide

N-butyl-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3H-benzimidazole-5-sulfonamide (PubChem CID 2461509) has the molecular formula C21H24N4O3S2 and a molecular weight of 444.58 g/mol. Its IUPAC name is N-butyl-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3H-benzimidazole-5-sulfonamide.

Molecular Properties

Compound NameN-butyl-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3H-benzimidazole-5-sulfonamide
PubChem CID2461509
Molecular FormulaC21H24N4O3S2
Molecular Weight444.58 g/mol
Exact Mass444.13
IUPAC NameN-butyl-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3H-benzimidazole-5-sulfonamide
SMILESCCCCNS(=O)(=O)c1ccc2nc(SCC(=O)N3CCc4ccccc43)[nH]c2c1
InChIInChI=1S/C21H24N4O3S2/c1-2-3-11-22-30(27,28)16-8-9-17-18(13-16)24-21(23-17)29-14-20(26)25-12-10-15-6-4-5-7-19(15)25/h4-9,13,22H,2-3,10-12,14H2,1H3,(H,23,24)
InChIKeyNRWBBNLQCPCRCB-UHFFFAOYSA-N
XLogP3.32
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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N-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide
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1-(2,3-dihydroindol-1-yl)nonan-1-one
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Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3H-benzimidazole-5-sulfonamide?
The IUPAC name of N-butyl-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3H-benzimidazole-5-sulfonamide (CID 2461509) is N-butyl-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3H-benzimidazole-5-sulfonamide.
What is the SMILES notation for N-butyl-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3H-benzimidazole-5-sulfonamide?
The canonical SMILES for N-butyl-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3H-benzimidazole-5-sulfonamide is CCCCNS(=O)(=O)c1ccc2nc(SCC(=O)N3CCc4ccccc43)[nH]c2c1.
What is the InChIKey of N-butyl-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3H-benzimidazole-5-sulfonamide?
The InChIKey is NRWBBNLQCPCRCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3S2/c1-2-3-11-22-30(27,28)16-8-9-17-18(13-16)24-21(23-17)29-14-20(26)25-12-10-15-6-4-5-7-19(15)25/h4-9,13,22H,2-3,10-12,14H2,1H3,(H,23,24).
What are the key properties of N-butyl-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3H-benzimidazole-5-sulfonamide?
N-butyl-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3H-benzimidazole-5-sulfonamide has a molecular weight of 444.58 g/mol, XLogP of 3.32, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3H-benzimidazole-5-sulfonamide is sourced from PubChem (CID 2461509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).