2-chloro-N-[(3-nitrophenyl)methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide

C19H20ClN3O5S — CID 150760578

IUPAC2-chloro-N-[(3-nitrophenyl)methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide
SMILESO=C1NCCCC[C@H]1N(Cc1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1Cl
InChIInChI=1S/C19H20ClN3O5S/c20-16-8-1-2-10-18(16)29(27,28)22(17-9-3-4-11-21-19(17)24)13-14-6-5-7-15(12-14)23(25)26/h1-2,5-8,10,12,17H,3-4,9,11,13H2,(H,21,24)/t17-/m1/s1
InChIKeyJXTDMHHOBVZLSS-QGZVFWFLSA-N
MW437.91 g/mol
LogP3.11
Rot. Bonds6

About 2-chloro-N-[(3-nitrophenyl)methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide

2-chloro-N-[(3-nitrophenyl)methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide (PubChem CID 150760578) has the molecular formula C19H20ClN3O5S and a molecular weight of 437.91 g/mol. Its IUPAC name is 2-chloro-N-[(3-nitrophenyl)methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-[(3-nitrophenyl)methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide
PubChem CID150760578
Molecular FormulaC19H20ClN3O5S
Molecular Weight437.91 g/mol
Exact Mass437.08
IUPAC Name2-chloro-N-[(3-nitrophenyl)methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide
SMILESO=C1NCCCC[C@H]1N(Cc1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1Cl
InChIInChI=1S/C19H20ClN3O5S/c20-16-8-1-2-10-18(16)29(27,28)22(17-9-3-4-11-21-19(17)24)13-14-6-5-7-15(12-14)23(25)26/h1-2,5-8,10,12,17H,3-4,9,11,13H2,(H,21,24)/t17-/m1/s1
InChIKeyJXTDMHHOBVZLSS-QGZVFWFLSA-N
XLogP3.11
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.91
LogP ≤ 53.11
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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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(3-nitrophenyl)methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide?
The IUPAC name of 2-chloro-N-[(3-nitrophenyl)methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide (CID 150760578) is 2-chloro-N-[(3-nitrophenyl)methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide.
What is the SMILES notation for 2-chloro-N-[(3-nitrophenyl)methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide?
The canonical SMILES for 2-chloro-N-[(3-nitrophenyl)methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide is O=C1NCCCC[C@H]1N(Cc1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1Cl.
What is the InChIKey of 2-chloro-N-[(3-nitrophenyl)methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide?
The InChIKey is JXTDMHHOBVZLSS-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H20ClN3O5S/c20-16-8-1-2-10-18(16)29(27,28)22(17-9-3-4-11-21-19(17)24)13-14-6-5-7-15(12-14)23(25)26/h1-2,5-8,10,12,17H,3-4,9,11,13H2,(H,21,24)/t17-/m1/s1.
What are the key properties of 2-chloro-N-[(3-nitrophenyl)methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide?
2-chloro-N-[(3-nitrophenyl)methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide has a molecular weight of 437.91 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(3-nitrophenyl)methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide is sourced from PubChem (CID 150760578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).