2-ethyl-7-nitro-1-propylbenzimidazole-5-sulfonamide

C12H16N4O4S — CID 118988925

IUPAC2-ethyl-7-nitro-1-propylbenzimidazole-5-sulfonamide
SMILESCCCn1c(CC)nc2cc(S(N)(=O)=O)cc([N+](=O)[O-])c21
InChIInChI=1S/C12H16N4O4S/c1-3-5-15-11(4-2)14-9-6-8(21(13,19)20)7-10(12(9)15)16(17)18/h6-7H,3-5H2,1-2H3,(H2,13,19,20)
InChIKeyOWBSCBYPKQNYOU-UHFFFAOYSA-N
MW312.35 g/mol
LogP1.56
Rot. Bonds5

About 2-ethyl-7-nitro-1-propylbenzimidazole-5-sulfonamide

2-ethyl-7-nitro-1-propylbenzimidazole-5-sulfonamide (PubChem CID 118988925) has the molecular formula C12H16N4O4S and a molecular weight of 312.35 g/mol. Its IUPAC name is 2-ethyl-7-nitro-1-propylbenzimidazole-5-sulfonamide.

Molecular Properties

Compound Name2-ethyl-7-nitro-1-propylbenzimidazole-5-sulfonamide
PubChem CID118988925
Molecular FormulaC12H16N4O4S
Molecular Weight312.35 g/mol
Exact Mass312.09
IUPAC Name2-ethyl-7-nitro-1-propylbenzimidazole-5-sulfonamide
SMILESCCCn1c(CC)nc2cc(S(N)(=O)=O)cc([N+](=O)[O-])c21
InChIInChI=1S/C12H16N4O4S/c1-3-5-15-11(4-2)14-9-6-8(21(13,19)20)7-10(12(9)15)16(17)18/h6-7H,3-5H2,1-2H3,(H2,13,19,20)
InChIKeyOWBSCBYPKQNYOU-UHFFFAOYSA-N
XLogP1.56
TPSA121.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Oryzalin metabolite OR-14
CID 101913340
2-Ethyl-7-nitro-1H-benzo[d]imidazole-5-sulfonamide
CID 118988926
Piperidine, 1-[(1-ethyl-2-methyl-1H-benzimidazol-5-yl)sulfonyl]-
CID 2828846
1H-Benzimidazole, 1-[(4-nitrophenyl)sulfonyl]-
CID 711149
1-[(3-nitrophenyl)sulfonyl]-1H-benzimidazole
CID 805588
N,1-Diethyl-2-methyl-5-benzimidazole-sulfonamide
CID 274129
N-[1-methyl-2-(1-pyrrolidinylmethyl)-1H-benzimidazol-5-yl]benzenesulfonamide
CID 1250592
N-(1-ethyl-4-nitrobenzimidazol-5-yl)-4-methylbenzenesulfonamide
CID 3700946
N-{1-methyl-2-[2-(pyrrolidin-1-yl)ethyl]-1H-benzimidazol-5-yl}benzenesulfonamide
CID 4905543
N-(1-benzyl-1H-benzo[d]imidazol-5-yl)-4-nitrobenzenesulfonamide
CID 44567367
N-[2-(1-methyl-5-nitro-1H-benzimidazol-2-yl)ethyl]benzenesulfonamide
CID 17585242
N-(1,2-dimethylbenzimidazol-5-yl)benzenesulfonamide
CID 939877

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-7-nitro-1-propylbenzimidazole-5-sulfonamide?
The IUPAC name of 2-ethyl-7-nitro-1-propylbenzimidazole-5-sulfonamide (CID 118988925) is 2-ethyl-7-nitro-1-propylbenzimidazole-5-sulfonamide.
What is the SMILES notation for 2-ethyl-7-nitro-1-propylbenzimidazole-5-sulfonamide?
The canonical SMILES for 2-ethyl-7-nitro-1-propylbenzimidazole-5-sulfonamide is CCCn1c(CC)nc2cc(S(N)(=O)=O)cc([N+](=O)[O-])c21.
What is the InChIKey of 2-ethyl-7-nitro-1-propylbenzimidazole-5-sulfonamide?
The InChIKey is OWBSCBYPKQNYOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O4S/c1-3-5-15-11(4-2)14-9-6-8(21(13,19)20)7-10(12(9)15)16(17)18/h6-7H,3-5H2,1-2H3,(H2,13,19,20).
What are the key properties of 2-ethyl-7-nitro-1-propylbenzimidazole-5-sulfonamide?
2-ethyl-7-nitro-1-propylbenzimidazole-5-sulfonamide has a molecular weight of 312.35 g/mol, XLogP of 1.56, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-7-nitro-1-propylbenzimidazole-5-sulfonamide is sourced from PubChem (CID 118988925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).