1-(2,4-dimethyl-5-nitrophenyl)sulfonyl-4-methyl-1,4-diazepane

C14H21N3O4S — CID 162728083

IUPAC1-(2,4-dimethyl-5-nitrophenyl)sulfonyl-4-methyl-1,4-diazepane
SMILESCc1cc(C)c(S(=O)(=O)N2CCCN(C)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O4S/c1-11-9-12(2)14(10-13(11)17(18)19)22(20,21)16-6-4-5-15(3)7-8-16/h9-10H,4-8H2,1-3H3
InChIKeyXDMLJVYWQCKYSL-UHFFFAOYSA-N
MW327.41 g/mol
LogP1.54
Rot. Bonds3

About 1-(2,4-dimethyl-5-nitrophenyl)sulfonyl-4-methyl-1,4-diazepane

1-(2,4-dimethyl-5-nitrophenyl)sulfonyl-4-methyl-1,4-diazepane (PubChem CID 162728083) has the molecular formula C14H21N3O4S and a molecular weight of 327.41 g/mol. Its IUPAC name is 1-(2,4-dimethyl-5-nitrophenyl)sulfonyl-4-methyl-1,4-diazepane.

Molecular Properties

Compound Name1-(2,4-dimethyl-5-nitrophenyl)sulfonyl-4-methyl-1,4-diazepane
PubChem CID162728083
Molecular FormulaC14H21N3O4S
Molecular Weight327.41 g/mol
Exact Mass327.13
IUPAC Name1-(2,4-dimethyl-5-nitrophenyl)sulfonyl-4-methyl-1,4-diazepane
SMILESCc1cc(C)c(S(=O)(=O)N2CCCN(C)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O4S/c1-11-9-12(2)14(10-13(11)17(18)19)22(20,21)16-6-4-5-15(3)7-8-16/h9-10H,4-8H2,1-3H3
InChIKeyXDMLJVYWQCKYSL-UHFFFAOYSA-N
XLogP1.54
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-methyl-4-[(2-methyl-5-nitro-3-pyridinyl)sulfonyl]-1,4-diazepane
CID 162727731
1-[1-(2,4-dimethyl-5-nitrophenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine
CID 120706487
1-(4-chloro-3-nitrophenyl)sulfonyl-4-methyl-1,4-diazepane;sulfamide
CID 161287993
1-(4-fluoro-3-methyl-5-nitrophenyl)sulfonyl-4-methylpiperazine
CID 115421798
1-(2,4-dimethyl-5-nitrophenyl)sulfonyl-3,4-dihydro-2H-quinoline
CID 2916601
N-methyl-3-(4-methylpiperazin-1-yl)sulfonyl-4-nitroaniline
CID 62148626
1,4-bis[(4-bromo-2,5-dimethylphenyl)sulfonyl]-1,4-diazepane
CID 21210286
N,N-dimethyl-4-(4-methylpiperazin-1-yl)sulfonyl-3-nitrobenzenesulfonamide
CID 37225286
1-(4-fluorophenyl)sulfonyl-4-(4-methyl-3-nitrophenyl)sulfonyl-1,4-diazepane
CID 26544783
N,N-bis(2-bromoethyl)-2-methyl-6-[(5-methyl-1,5-diazocan-1-yl)sulfonyl]-4-nitroaniline
CID 139535385
1-(4-methyl-2-nitrophenyl)sulfonylazepane
CID 973417
1-methyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane
CID 2354155

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethyl-5-nitrophenyl)sulfonyl-4-methyl-1,4-diazepane?
The IUPAC name of 1-(2,4-dimethyl-5-nitrophenyl)sulfonyl-4-methyl-1,4-diazepane (CID 162728083) is 1-(2,4-dimethyl-5-nitrophenyl)sulfonyl-4-methyl-1,4-diazepane.
What is the SMILES notation for 1-(2,4-dimethyl-5-nitrophenyl)sulfonyl-4-methyl-1,4-diazepane?
The canonical SMILES for 1-(2,4-dimethyl-5-nitrophenyl)sulfonyl-4-methyl-1,4-diazepane is Cc1cc(C)c(S(=O)(=O)N2CCCN(C)CC2)cc1[N+](=O)[O-].
What is the InChIKey of 1-(2,4-dimethyl-5-nitrophenyl)sulfonyl-4-methyl-1,4-diazepane?
The InChIKey is XDMLJVYWQCKYSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4S/c1-11-9-12(2)14(10-13(11)17(18)19)22(20,21)16-6-4-5-15(3)7-8-16/h9-10H,4-8H2,1-3H3.
What are the key properties of 1-(2,4-dimethyl-5-nitrophenyl)sulfonyl-4-methyl-1,4-diazepane?
1-(2,4-dimethyl-5-nitrophenyl)sulfonyl-4-methyl-1,4-diazepane has a molecular weight of 327.41 g/mol, XLogP of 1.54, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethyl-5-nitrophenyl)sulfonyl-4-methyl-1,4-diazepane is sourced from PubChem (CID 162728083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).