8-chloro-N-(3-methylsulfonyl-4-nitrophenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine

C17H17ClN2O5S — CID 133435753

IUPAC8-chloro-N-(3-methylsulfonyl-4-nitrophenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESCS(=O)(=O)c1cc(NC2CCCOc3cc(Cl)ccc32)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H17ClN2O5S/c1-26(23,24)17-10-12(5-7-15(17)20(21)22)19-14-3-2-8-25-16-9-11(18)4-6-13(14)16/h4-7,9-10,14,19H,2-3,8H2,1H3
InChIKeyRDAJDCXDJMYXJW-UHFFFAOYSA-N
MW396.85 g/mol
LogP3.98
Rot. Bonds4

About 8-chloro-N-(3-methylsulfonyl-4-nitrophenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine

8-chloro-N-(3-methylsulfonyl-4-nitrophenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (PubChem CID 133435753) has the molecular formula C17H17ClN2O5S and a molecular weight of 396.85 g/mol. Its IUPAC name is 8-chloro-N-(3-methylsulfonyl-4-nitrophenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.

Molecular Properties

Compound Name8-chloro-N-(3-methylsulfonyl-4-nitrophenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
PubChem CID133435753
Molecular FormulaC17H17ClN2O5S
Molecular Weight396.85 g/mol
Exact Mass396.05
IUPAC Name8-chloro-N-(3-methylsulfonyl-4-nitrophenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESCS(=O)(=O)c1cc(NC2CCCOc3cc(Cl)ccc32)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H17ClN2O5S/c1-26(23,24)17-10-12(5-7-15(17)20(21)22)19-14-3-2-8-25-16-9-11(18)4-6-13(14)16/h4-7,9-10,14,19H,2-3,8H2,1H3
InChIKeyRDAJDCXDJMYXJW-UHFFFAOYSA-N
XLogP3.98
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.85
LogP ≤ 53.98
H-Bond Donors ≤ 51
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

6-fluoro-N-(3-methylsulfonyl-4-nitrophenyl)-3,4-dihydro-2H-chromen-4-amine
CID 133401687
4,5-dichloro-N-(3-methylsulfonyl-4-nitrophenyl)-2,3-dihydro-1H-inden-1-amine
CID 133401841
N-(3-methylsulfonyl-4-nitrophenyl)oxan-3-amine
CID 133401321
4-[(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-N-cyclopropyl-3-nitrobenzamide
CID 133435711
8-bromo-N-(4-chlorophenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43762324
N-cyclopent-3-en-1-yl-3-methylsulfonyl-4-nitroaniline
CID 133412623
N-(4-chloro-3-nitrophenyl)-3,4-dihydro-2H-chromen-4-amine
CID 43719468
N-(2-ethylsulfanylcyclopentyl)-3-methylsulfonyl-4-nitroaniline
CID 133402836
N-(3-methylsulfanylcyclohexyl)-3-methylsulfonyl-4-nitroaniline
CID 133402014
3-methylsulfonyl-4-nitro-N-[(2-propan-2-yloxan-3-yl)methyl]aniline
CID 133412116
1-(3,4-dichlorophenyl)-3-(3-methylsulfonyl-4-nitroanilino)pyrrolidin-2-one
CID 133439012
N-[(2-tert-butyloxan-3-yl)methyl]-3-methylsulfonyl-4-nitroaniline
CID 133402070

Frequently Asked Questions

What is the IUPAC name of 8-chloro-N-(3-methylsulfonyl-4-nitrophenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The IUPAC name of 8-chloro-N-(3-methylsulfonyl-4-nitrophenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (CID 133435753) is 8-chloro-N-(3-methylsulfonyl-4-nitrophenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.
What is the SMILES notation for 8-chloro-N-(3-methylsulfonyl-4-nitrophenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The canonical SMILES for 8-chloro-N-(3-methylsulfonyl-4-nitrophenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is CS(=O)(=O)c1cc(NC2CCCOc3cc(Cl)ccc32)ccc1[N+](=O)[O-].
What is the InChIKey of 8-chloro-N-(3-methylsulfonyl-4-nitrophenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The InChIKey is RDAJDCXDJMYXJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O5S/c1-26(23,24)17-10-12(5-7-15(17)20(21)22)19-14-3-2-8-25-16-9-11(18)4-6-13(14)16/h4-7,9-10,14,19H,2-3,8H2,1H3.
What are the key properties of 8-chloro-N-(3-methylsulfonyl-4-nitrophenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
8-chloro-N-(3-methylsulfonyl-4-nitrophenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine has a molecular weight of 396.85 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-N-(3-methylsulfonyl-4-nitrophenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is sourced from PubChem (CID 133435753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).