4-(2-methyl-5-nitrophenyl)sulfonyl-7-(2-methylphenyl)-1,4-thiazepane

C19H22N2O4S2 — CID 90631470

IUPAC4-(2-methyl-5-nitrophenyl)sulfonyl-7-(2-methylphenyl)-1,4-thiazepane
SMILESCc1ccccc1C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2C)CCS1
InChIInChI=1S/C19H22N2O4S2/c1-14-5-3-4-6-17(14)18-9-10-20(11-12-26-18)27(24,25)19-13-16(21(22)23)8-7-15(19)2/h3-8,13,18H,9-12H2,1-2H3
InChIKeyYNFSLAOEUQKFNO-UHFFFAOYSA-N
MW406.53 g/mol
LogP4.08
Rot. Bonds4

About 4-(2-methyl-5-nitrophenyl)sulfonyl-7-(2-methylphenyl)-1,4-thiazepane

4-(2-methyl-5-nitrophenyl)sulfonyl-7-(2-methylphenyl)-1,4-thiazepane (PubChem CID 90631470) has the molecular formula C19H22N2O4S2 and a molecular weight of 406.53 g/mol. Its IUPAC name is 4-(2-methyl-5-nitrophenyl)sulfonyl-7-(2-methylphenyl)-1,4-thiazepane.

Molecular Properties

Compound Name4-(2-methyl-5-nitrophenyl)sulfonyl-7-(2-methylphenyl)-1,4-thiazepane
PubChem CID90631470
Molecular FormulaC19H22N2O4S2
Molecular Weight406.53 g/mol
Exact Mass406.10
IUPAC Name4-(2-methyl-5-nitrophenyl)sulfonyl-7-(2-methylphenyl)-1,4-thiazepane
SMILESCc1ccccc1C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2C)CCS1
InChIInChI=1S/C19H22N2O4S2/c1-14-5-3-4-6-17(14)18-9-10-20(11-12-26-18)27(24,25)19-13-16(21(22)23)8-7-15(19)2/h3-8,13,18H,9-12H2,1-2H3
InChIKeyYNFSLAOEUQKFNO-UHFFFAOYSA-N
XLogP4.08
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 54.08
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

7-(2-chlorophenyl)-4-(2,5-dimethylphenyl)sulfonyl-1,4-thiazepane
CID 90629925
N-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-amine
CID 119979756
1-(2-methyl-5-nitrophenyl)sulfonyl-4-methylsulfonylpiperidine
CID 90585251
7-(2-methylphenyl)-4-(4-phenylphenyl)sulfonyl-1,4-thiazepane
CID 121163765
[1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-yl]-piperazin-1-ylmethanone
CID 119401571
1-(2,6-dimethylphenyl)-4-(2-methyl-5-nitrophenyl)sulfonylpiperazine
CID 2941993
[1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-yl]-piperazin-1-ylmethanone;hydrochloride
CID 119401570
7-(2-methylphenyl)-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-1,4-thiazepane
CID 90631498
[(1R,2R)-2-methylcyclopropyl]-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 9496351
[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-piperidin-4-ylmethanone
CID 119265544
1-cyclohexyl-4-(2-methyl-5-nitrophenyl)sulfonylpiperazine
CID 90146968
1-(3,4-dimethylphenyl)sulfonyl-4-(2-methyl-5-nitrophenyl)sulfonylpiperazine
CID 46556421

Frequently Asked Questions

What is the IUPAC name of 4-(2-methyl-5-nitrophenyl)sulfonyl-7-(2-methylphenyl)-1,4-thiazepane?
The IUPAC name of 4-(2-methyl-5-nitrophenyl)sulfonyl-7-(2-methylphenyl)-1,4-thiazepane (CID 90631470) is 4-(2-methyl-5-nitrophenyl)sulfonyl-7-(2-methylphenyl)-1,4-thiazepane.
What is the SMILES notation for 4-(2-methyl-5-nitrophenyl)sulfonyl-7-(2-methylphenyl)-1,4-thiazepane?
The canonical SMILES for 4-(2-methyl-5-nitrophenyl)sulfonyl-7-(2-methylphenyl)-1,4-thiazepane is Cc1ccccc1C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2C)CCS1.
What is the InChIKey of 4-(2-methyl-5-nitrophenyl)sulfonyl-7-(2-methylphenyl)-1,4-thiazepane?
The InChIKey is YNFSLAOEUQKFNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4S2/c1-14-5-3-4-6-17(14)18-9-10-20(11-12-26-18)27(24,25)19-13-16(21(22)23)8-7-15(19)2/h3-8,13,18H,9-12H2,1-2H3.
What are the key properties of 4-(2-methyl-5-nitrophenyl)sulfonyl-7-(2-methylphenyl)-1,4-thiazepane?
4-(2-methyl-5-nitrophenyl)sulfonyl-7-(2-methylphenyl)-1,4-thiazepane has a molecular weight of 406.53 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methyl-5-nitrophenyl)sulfonyl-7-(2-methylphenyl)-1,4-thiazepane is sourced from PubChem (CID 90631470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).