1-methyl-4-[(2-methyl-5-nitro-3-pyridinyl)sulfonyl]-1,4-diazepane

C12H18N4O4S — CID 162727731

IUPAC1-methyl-4-[(2-methyl-5-nitro-3-pyridinyl)sulfonyl]-1,4-diazepane
SMILESCc1ncc([N+](=O)[O-])cc1S(=O)(=O)N1CCCN(C)CC1
InChIInChI=1S/C12H18N4O4S/c1-10-12(8-11(9-13-10)16(17)18)21(19,20)15-5-3-4-14(2)6-7-15/h8-9H,3-7H2,1-2H3
InChIKeyNHKRJGHPKGRXAH-UHFFFAOYSA-N
MW314.37 g/mol
LogP0.62
Rot. Bonds3

About 1-methyl-4-[(2-methyl-5-nitro-3-pyridinyl)sulfonyl]-1,4-diazepane

1-methyl-4-[(2-methyl-5-nitro-3-pyridinyl)sulfonyl]-1,4-diazepane (PubChem CID 162727731) has the molecular formula C12H18N4O4S and a molecular weight of 314.37 g/mol. Its IUPAC name is 1-methyl-4-[(2-methyl-5-nitro-3-pyridinyl)sulfonyl]-1,4-diazepane.

Molecular Properties

Compound Name1-methyl-4-[(2-methyl-5-nitro-3-pyridinyl)sulfonyl]-1,4-diazepane
PubChem CID162727731
Molecular FormulaC12H18N4O4S
Molecular Weight314.37 g/mol
Exact Mass314.10
IUPAC Name1-methyl-4-[(2-methyl-5-nitro-3-pyridinyl)sulfonyl]-1,4-diazepane
SMILESCc1ncc([N+](=O)[O-])cc1S(=O)(=O)N1CCCN(C)CC1
InChIInChI=1S/C12H18N4O4S/c1-10-12(8-11(9-13-10)16(17)18)21(19,20)15-5-3-4-14(2)6-7-15/h8-9H,3-7H2,1-2H3
InChIKeyNHKRJGHPKGRXAH-UHFFFAOYSA-N
XLogP0.62
TPSA96.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 50.62
H-Bond Donors ≤ 50
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

1-(2,4-dimethyl-5-nitrophenyl)sulfonyl-4-methyl-1,4-diazepane
CID 162728083
1-methyl-4-[2-(4-methylpiperazin-1-yl)sulfonyl-4-nitrophenyl]piperazine
CID 2920412
N,N-bis(2-bromoethyl)-2-methyl-6-[(5-methyl-1,5-diazocan-1-yl)sulfonyl]-4-nitroaniline
CID 139535385
5-chloro-3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]pyridin-2-amine
CID 75441729
[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-(2-methyl-5-nitro-3-pyridinyl)methanone
CID 46637228
3-[2-[(5-methyl-1,5-diazocan-1-yl)sulfonyl]-4-nitro-N-(3-sulfopropyl)anilino]propane-1-sulfonic acid
CID 170353097
1-methyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane
CID 2354155
1-(4-methylphenyl)sulfonyl-4-(5-nitro-2-pyridinyl)-1,4-diazepane
CID 16797151
4-chloro-3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]aniline
CID 28542859
1-(4-chloro-3-nitrophenyl)sulfonyl-4-methyl-1,4-diazepane;sulfamide
CID 161287993
N-ethyl-4-nitro-2-pyrrolidin-1-ylsulfonylaniline
CID 18074536
2-methyl-4-(4-methylpiperazin-1-yl)-6-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine
CID 46268139

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[(2-methyl-5-nitro-3-pyridinyl)sulfonyl]-1,4-diazepane?
The IUPAC name of 1-methyl-4-[(2-methyl-5-nitro-3-pyridinyl)sulfonyl]-1,4-diazepane (CID 162727731) is 1-methyl-4-[(2-methyl-5-nitro-3-pyridinyl)sulfonyl]-1,4-diazepane.
What is the SMILES notation for 1-methyl-4-[(2-methyl-5-nitro-3-pyridinyl)sulfonyl]-1,4-diazepane?
The canonical SMILES for 1-methyl-4-[(2-methyl-5-nitro-3-pyridinyl)sulfonyl]-1,4-diazepane is Cc1ncc([N+](=O)[O-])cc1S(=O)(=O)N1CCCN(C)CC1.
What is the InChIKey of 1-methyl-4-[(2-methyl-5-nitro-3-pyridinyl)sulfonyl]-1,4-diazepane?
The InChIKey is NHKRJGHPKGRXAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O4S/c1-10-12(8-11(9-13-10)16(17)18)21(19,20)15-5-3-4-14(2)6-7-15/h8-9H,3-7H2,1-2H3.
What are the key properties of 1-methyl-4-[(2-methyl-5-nitro-3-pyridinyl)sulfonyl]-1,4-diazepane?
1-methyl-4-[(2-methyl-5-nitro-3-pyridinyl)sulfonyl]-1,4-diazepane has a molecular weight of 314.37 g/mol, XLogP of 0.62, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[(2-methyl-5-nitro-3-pyridinyl)sulfonyl]-1,4-diazepane is sourced from PubChem (CID 162727731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).