1-(4-chloro-2-nitrophenyl)-4-methylsulfonyl-1,4-diazepane

C12H16ClN3O4S — CID 134038762

IUPAC1-(4-chloro-2-nitrophenyl)-4-methylsulfonyl-1,4-diazepane
SMILESCS(=O)(=O)N1CCCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C12H16ClN3O4S/c1-21(19,20)15-6-2-5-14(7-8-15)11-4-3-10(13)9-12(11)16(17)18/h3-4,9H,2,5-8H2,1H3
InChIKeyPMYWYNILKFVZIK-UHFFFAOYSA-N
MW333.80 g/mol
LogP1.72
Rot. Bonds3

About 1-(4-chloro-2-nitrophenyl)-4-methylsulfonyl-1,4-diazepane

1-(4-chloro-2-nitrophenyl)-4-methylsulfonyl-1,4-diazepane (PubChem CID 134038762) has the molecular formula C12H16ClN3O4S and a molecular weight of 333.80 g/mol. Its IUPAC name is 1-(4-chloro-2-nitrophenyl)-4-methylsulfonyl-1,4-diazepane.

Molecular Properties

Compound Name1-(4-chloro-2-nitrophenyl)-4-methylsulfonyl-1,4-diazepane
PubChem CID134038762
Molecular FormulaC12H16ClN3O4S
Molecular Weight333.80 g/mol
Exact Mass333.06
IUPAC Name1-(4-chloro-2-nitrophenyl)-4-methylsulfonyl-1,4-diazepane
SMILESCS(=O)(=O)N1CCCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C12H16ClN3O4S/c1-21(19,20)15-6-2-5-14(7-8-15)11-4-3-10(13)9-12(11)16(17)18/h3-4,9H,2,5-8H2,1H3
InChIKeyPMYWYNILKFVZIK-UHFFFAOYSA-N
XLogP1.72
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.80
LogP ≤ 51.72
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

1,4-bis(4-chloro-2-nitrophenyl)-1,4-diazepane
CID 3094079
1-methylsulfonyl-4-(2-nitro-4-piperidin-1-ylsulfonylphenyl)-1,4-diazepane
CID 24632022
1,4-bis(4-chloro-2-nitrophenyl)piperazine
CID 3930844
1-(4-chloro-2-nitrophenyl)-4-methyl-1,4-diazepane
CID 162442759
1-(4-chloro-2-nitrophenyl)piperidine
CID 160686778
1-(4-chloro-2-nitrophenyl)-4-(4-chlorophenyl)sulfonylpiperazine
CID 2885451
1-(4-chloro-2-nitrophenyl)-4-(4-methoxyphenyl)sulfonylpiperazine
CID 9111502
1-(4-chloro-2-nitrophenyl)-4-ethylpiperazine
CID 50879402
1-(4-chloro-2-nitrophenyl)-1,4-diazepan-4-ium
CID 5055951
1-(2-chloro-4-nitrophenyl)-4-methylsulfonylpiperazine
CID 2855626
N,N-diethyl-4-(4-methylsulfonylpiperazin-1-yl)-3-nitrobenzenesulfonamide
CID 24525906
1-(4-chloro-2-methylphenyl)-4-methylsulfonylpiperazine
CID 110357995

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-nitrophenyl)-4-methylsulfonyl-1,4-diazepane?
The IUPAC name of 1-(4-chloro-2-nitrophenyl)-4-methylsulfonyl-1,4-diazepane (CID 134038762) is 1-(4-chloro-2-nitrophenyl)-4-methylsulfonyl-1,4-diazepane.
What is the SMILES notation for 1-(4-chloro-2-nitrophenyl)-4-methylsulfonyl-1,4-diazepane?
The canonical SMILES for 1-(4-chloro-2-nitrophenyl)-4-methylsulfonyl-1,4-diazepane is CS(=O)(=O)N1CCCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-(4-chloro-2-nitrophenyl)-4-methylsulfonyl-1,4-diazepane?
The InChIKey is PMYWYNILKFVZIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O4S/c1-21(19,20)15-6-2-5-14(7-8-15)11-4-3-10(13)9-12(11)16(17)18/h3-4,9H,2,5-8H2,1H3.
What are the key properties of 1-(4-chloro-2-nitrophenyl)-4-methylsulfonyl-1,4-diazepane?
1-(4-chloro-2-nitrophenyl)-4-methylsulfonyl-1,4-diazepane has a molecular weight of 333.80 g/mol, XLogP of 1.72, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-nitrophenyl)-4-methylsulfonyl-1,4-diazepane is sourced from PubChem (CID 134038762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).