N-methyl-4-(6-nitro-1H-benzimidazol-2-yl)-N-propyl-1,4-diazepane-1-sulfonamide

C16H24N6O4S — CID 75524530

IUPACN-methyl-4-(6-nitro-1H-benzimidazol-2-yl)-N-propyl-1,4-diazepane-1-sulfonamide
SMILESCCCN(C)S(=O)(=O)N1CCCN(c2nc3ccc([N+](=O)[O-])cc3[nH]2)CC1
InChIInChI=1S/C16H24N6O4S/c1-3-7-19(2)27(25,26)21-9-4-8-20(10-11-21)16-17-14-6-5-13(22(23)24)12-15(14)18-16/h5-6,12H,3-4,7-11H2,1-2H3,(H,17,18)
InChIKeyZYXMSENNVPUCPW-UHFFFAOYSA-N
MW396.47 g/mol
LogP1.57
Rot. Bonds6

About N-methyl-4-(6-nitro-1H-benzimidazol-2-yl)-N-propyl-1,4-diazepane-1-sulfonamide

N-methyl-4-(6-nitro-1H-benzimidazol-2-yl)-N-propyl-1,4-diazepane-1-sulfonamide (PubChem CID 75524530) has the molecular formula C16H24N6O4S and a molecular weight of 396.47 g/mol. Its IUPAC name is N-methyl-4-(6-nitro-1H-benzimidazol-2-yl)-N-propyl-1,4-diazepane-1-sulfonamide.

Molecular Properties

Compound NameN-methyl-4-(6-nitro-1H-benzimidazol-2-yl)-N-propyl-1,4-diazepane-1-sulfonamide
PubChem CID75524530
Molecular FormulaC16H24N6O4S
Molecular Weight396.47 g/mol
Exact Mass396.16
IUPAC NameN-methyl-4-(6-nitro-1H-benzimidazol-2-yl)-N-propyl-1,4-diazepane-1-sulfonamide
SMILESCCCN(C)S(=O)(=O)N1CCCN(c2nc3ccc([N+](=O)[O-])cc3[nH]2)CC1
InChIInChI=1S/C16H24N6O4S/c1-3-7-19(2)27(25,26)21-9-4-8-20(10-11-21)16-17-14-6-5-13(22(23)24)12-15(14)18-16/h5-6,12H,3-4,7-11H2,1-2H3,(H,17,18)
InChIKeyZYXMSENNVPUCPW-UHFFFAOYSA-N
XLogP1.57
TPSA115.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 51.57
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

(2-methyl-5-nitrophenyl)-[4-(6-nitro-1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]methanone
CID 75456718
3-nitro-4-[4-(6-nitro-1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]benzonitrile
CID 75511389
1-[1-[4-(6-nitro-1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-1-oxobutan-2-yl]pyrrolidin-2-one
CID 75456716
3-ethyl-1-(6-nitro-1H-benzimidazol-2-yl)piperidin-4-amine
CID 81452206
(3R)-1-(6-nitro-1H-benzimidazol-2-yl)pyrrolidin-3-amine
CID 71643786
1-[1-(6-nitro-1H-benzimidazol-2-yl)pyrrolidin-3-yl]ethanamine
CID 103976849
3-methyl-1-(6-nitro-1H-benzimidazol-2-yl)piperidin-4-ol
CID 114680961
N-[(1-ethylpyrrolidin-2-yl)methyl]-6-nitro-1H-benzimidazol-2-amine
CID 78911140
1'-(6-nitro-1H-benzimidazol-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one
CID 44580667
ethane;2-methyl-6-nitro-1H-benzimidazole
CID 90798805
6-nitro-N-piperidin-1-yl-1H-benzimidazol-2-amine
CID 83026519
6-nitro-2-undecyl-1H-benzimidazole
CID 163965028

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-(6-nitro-1H-benzimidazol-2-yl)-N-propyl-1,4-diazepane-1-sulfonamide?
The IUPAC name of N-methyl-4-(6-nitro-1H-benzimidazol-2-yl)-N-propyl-1,4-diazepane-1-sulfonamide (CID 75524530) is N-methyl-4-(6-nitro-1H-benzimidazol-2-yl)-N-propyl-1,4-diazepane-1-sulfonamide.
What is the SMILES notation for N-methyl-4-(6-nitro-1H-benzimidazol-2-yl)-N-propyl-1,4-diazepane-1-sulfonamide?
The canonical SMILES for N-methyl-4-(6-nitro-1H-benzimidazol-2-yl)-N-propyl-1,4-diazepane-1-sulfonamide is CCCN(C)S(=O)(=O)N1CCCN(c2nc3ccc([N+](=O)[O-])cc3[nH]2)CC1.
What is the InChIKey of N-methyl-4-(6-nitro-1H-benzimidazol-2-yl)-N-propyl-1,4-diazepane-1-sulfonamide?
The InChIKey is ZYXMSENNVPUCPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N6O4S/c1-3-7-19(2)27(25,26)21-9-4-8-20(10-11-21)16-17-14-6-5-13(22(23)24)12-15(14)18-16/h5-6,12H,3-4,7-11H2,1-2H3,(H,17,18).
What are the key properties of N-methyl-4-(6-nitro-1H-benzimidazol-2-yl)-N-propyl-1,4-diazepane-1-sulfonamide?
N-methyl-4-(6-nitro-1H-benzimidazol-2-yl)-N-propyl-1,4-diazepane-1-sulfonamide has a molecular weight of 396.47 g/mol, XLogP of 1.57, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-(6-nitro-1H-benzimidazol-2-yl)-N-propyl-1,4-diazepane-1-sulfonamide is sourced from PubChem (CID 75524530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).