1-benzoxepine;N-(7-nitro-2,3,4,5-tetrahydrochrysen-5-yl)methanesulfonamide

C29H26N2O5S — CID 174366439

IUPAC1-benzoxepine;N-(7-nitro-2,3,4,5-tetrahydrochrysen-5-yl)methanesulfonamide
SMILESC1=COc2ccccc2C=C1.CS(=O)(=O)NC1C=c2c([N+](=O)[O-])cccc2=c2ccc3c(c21)CCCC=3
InChIInChI=1S/C19H18N2O4S.C10H8O/c1-26(24,25)20-17-11-16-14(7-4-8-18(16)21(22)23)15-10-9-12-5-2-3-6-13(12)19(15)17;1-2-7-10-9(5-1)6-3-4-8-11-10/h4-5,7-11,17,20H,2-3,6H2,1H3;1-8H
InChIKeyKJICLORYSDACME-UHFFFAOYSA-N
MW514.60 g/mol
LogP3.99
Rot. Bonds3

About 1-benzoxepine;N-(7-nitro-2,3,4,5-tetrahydrochrysen-5-yl)methanesulfonamide

1-benzoxepine;N-(7-nitro-2,3,4,5-tetrahydrochrysen-5-yl)methanesulfonamide (PubChem CID 174366439) has the molecular formula C29H26N2O5S and a molecular weight of 514.60 g/mol. Its IUPAC name is 1-benzoxepine;N-(7-nitro-2,3,4,5-tetrahydrochrysen-5-yl)methanesulfonamide.

Molecular Properties

Compound Name1-benzoxepine;N-(7-nitro-2,3,4,5-tetrahydrochrysen-5-yl)methanesulfonamide
PubChem CID174366439
Molecular FormulaC29H26N2O5S
Molecular Weight514.60 g/mol
Exact Mass514.16
IUPAC Name1-benzoxepine;N-(7-nitro-2,3,4,5-tetrahydrochrysen-5-yl)methanesulfonamide
SMILESC1=COc2ccccc2C=C1.CS(=O)(=O)NC1C=c2c([N+](=O)[O-])cccc2=c2ccc3c(c21)CCCC=3
InChIInChI=1S/C19H18N2O4S.C10H8O/c1-26(24,25)20-17-11-16-14(7-4-8-18(16)21(22)23)15-10-9-12-5-2-3-6-13(12)19(15)17;1-2-7-10-9(5-1)6-3-4-8-11-10/h4-5,7-11,17,20H,2-3,6H2,1H3;1-8H
InChIKeyKJICLORYSDACME-UHFFFAOYSA-N
XLogP3.99
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.60
LogP ≤ 53.99
H-Bond Donors ≤ 51
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

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ethyl 3-nitro-2-(oxiran-2-ylmethyl)benzenesulfonate
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Frequently Asked Questions

What is the IUPAC name of 1-benzoxepine;N-(7-nitro-2,3,4,5-tetrahydrochrysen-5-yl)methanesulfonamide?
The IUPAC name of 1-benzoxepine;N-(7-nitro-2,3,4,5-tetrahydrochrysen-5-yl)methanesulfonamide (CID 174366439) is 1-benzoxepine;N-(7-nitro-2,3,4,5-tetrahydrochrysen-5-yl)methanesulfonamide.
What is the SMILES notation for 1-benzoxepine;N-(7-nitro-2,3,4,5-tetrahydrochrysen-5-yl)methanesulfonamide?
The canonical SMILES for 1-benzoxepine;N-(7-nitro-2,3,4,5-tetrahydrochrysen-5-yl)methanesulfonamide is C1=COc2ccccc2C=C1.CS(=O)(=O)NC1C=c2c([N+](=O)[O-])cccc2=c2ccc3c(c21)CCCC=3.
What is the InChIKey of 1-benzoxepine;N-(7-nitro-2,3,4,5-tetrahydrochrysen-5-yl)methanesulfonamide?
The InChIKey is KJICLORYSDACME-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O4S.C10H8O/c1-26(24,25)20-17-11-16-14(7-4-8-18(16)21(22)23)15-10-9-12-5-2-3-6-13(12)19(15)17;1-2-7-10-9(5-1)6-3-4-8-11-10/h4-5,7-11,17,20H,2-3,6H2,1H3;1-8H.
What are the key properties of 1-benzoxepine;N-(7-nitro-2,3,4,5-tetrahydrochrysen-5-yl)methanesulfonamide?
1-benzoxepine;N-(7-nitro-2,3,4,5-tetrahydrochrysen-5-yl)methanesulfonamide has a molecular weight of 514.60 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzoxepine;N-(7-nitro-2,3,4,5-tetrahydrochrysen-5-yl)methanesulfonamide is sourced from PubChem (CID 174366439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).