4-(4-methoxy-2-nitrophenyl)sulfonyl-1,4-thiazepane

C12H16N2O5S2 — CID 71941403

IUPAC4-(4-methoxy-2-nitrophenyl)sulfonyl-1,4-thiazepane
SMILESCOc1ccc(S(=O)(=O)N2CCCSCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H16N2O5S2/c1-19-10-3-4-12(11(9-10)14(15)16)21(17,18)13-5-2-7-20-8-6-13/h3-4,9H,2,5-8H2,1H3
InChIKeyBVYRNMYGRRDSLK-UHFFFAOYSA-N
MW332.40 g/mol
LogP1.73
Rot. Bonds4

About 4-(4-methoxy-2-nitrophenyl)sulfonyl-1,4-thiazepane

4-(4-methoxy-2-nitrophenyl)sulfonyl-1,4-thiazepane (PubChem CID 71941403) has the molecular formula C12H16N2O5S2 and a molecular weight of 332.40 g/mol. Its IUPAC name is 4-(4-methoxy-2-nitrophenyl)sulfonyl-1,4-thiazepane.

Molecular Properties

Compound Name4-(4-methoxy-2-nitrophenyl)sulfonyl-1,4-thiazepane
PubChem CID71941403
Molecular FormulaC12H16N2O5S2
Molecular Weight332.40 g/mol
Exact Mass332.05
IUPAC Name4-(4-methoxy-2-nitrophenyl)sulfonyl-1,4-thiazepane
SMILESCOc1ccc(S(=O)(=O)N2CCCSCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H16N2O5S2/c1-19-10-3-4-12(11(9-10)14(15)16)21(17,18)13-5-2-7-20-8-6-13/h3-4,9H,2,5-8H2,1H3
InChIKeyBVYRNMYGRRDSLK-UHFFFAOYSA-N
XLogP1.73
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 51.73
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

(3R)-1-(4-methoxy-2-nitrophenyl)sulfonylpiperidin-3-amine
CID 28540026
4-[4-(4-methoxy-2-nitrophenyl)sulfonylpiperazin-1-yl]sulfonylmorpholine
CID 55571141
1-(4-methoxy-2-nitrophenyl)sulfonylazetidin-3-amine
CID 65244885
(3R)-1-(4-methoxy-2-nitrophenyl)sulfonyl-3-methylpiperidin-4-one
CID 99786942
2-(4-methoxy-2-nitrophenyl)sulfonyl-2,8-diazaspiro[4.5]decane
CID 120718587
1-[4-[4-(4-methoxy-2-nitrophenyl)sulfonylpiperazin-1-yl]phenyl]ethanone
CID 31758345
1-(4-methoxy-2-nitrophenyl)sulfonylpiperidin-2-amine
CID 14786920
1-(4-methyl-2-nitrophenyl)sulfonylazepane
CID 973417
1-(4-methoxy-2-nitrophenyl)sulfonyl-2-methylpiperazine;hydrochloride
CID 119969721
1-(4-methoxy-2-nitrophenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperazine
CID 31066314
(4-methoxy-2-nitrophenyl) 3-piperidin-1-ylsulfonylthiophene-2-carboxylate
CID 55465740
sodium 4-methoxy-2-nitrobenzenesulfonate
CID 112704965

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxy-2-nitrophenyl)sulfonyl-1,4-thiazepane?
The IUPAC name of 4-(4-methoxy-2-nitrophenyl)sulfonyl-1,4-thiazepane (CID 71941403) is 4-(4-methoxy-2-nitrophenyl)sulfonyl-1,4-thiazepane.
What is the SMILES notation for 4-(4-methoxy-2-nitrophenyl)sulfonyl-1,4-thiazepane?
The canonical SMILES for 4-(4-methoxy-2-nitrophenyl)sulfonyl-1,4-thiazepane is COc1ccc(S(=O)(=O)N2CCCSCC2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(4-methoxy-2-nitrophenyl)sulfonyl-1,4-thiazepane?
The InChIKey is BVYRNMYGRRDSLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5S2/c1-19-10-3-4-12(11(9-10)14(15)16)21(17,18)13-5-2-7-20-8-6-13/h3-4,9H,2,5-8H2,1H3.
What are the key properties of 4-(4-methoxy-2-nitrophenyl)sulfonyl-1,4-thiazepane?
4-(4-methoxy-2-nitrophenyl)sulfonyl-1,4-thiazepane has a molecular weight of 332.40 g/mol, XLogP of 1.73, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxy-2-nitrophenyl)sulfonyl-1,4-thiazepane is sourced from PubChem (CID 71941403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).