4-(azepan-1-ylsulfonyl)-N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-nitroaniline

C20H28N4O5S — CID 133342106

IUPAC4-(azepan-1-ylsulfonyl)-N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-nitroaniline
SMILESCC(C)(C)c1cnc(CNc2ccc(S(=O)(=O)N3CCCCCC3)cc2[N+](=O)[O-])o1
InChIInChI=1S/C20H28N4O5S/c1-20(2,3)18-13-22-19(29-18)14-21-16-9-8-15(12-17(16)24(25)26)30(27,28)23-10-6-4-5-7-11-23/h8-9,12-13,21H,4-7,10-11,14H2,1-3H3
InChIKeyGVVZXRRQQZVKMK-UHFFFAOYSA-N
MW436.53 g/mol
LogP4.06
Rot. Bonds6

About 4-(azepan-1-ylsulfonyl)-N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-nitroaniline

4-(azepan-1-ylsulfonyl)-N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-nitroaniline (PubChem CID 133342106) has the molecular formula C20H28N4O5S and a molecular weight of 436.53 g/mol. Its IUPAC name is 4-(azepan-1-ylsulfonyl)-N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-nitroaniline.

Molecular Properties

Compound Name4-(azepan-1-ylsulfonyl)-N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-nitroaniline
PubChem CID133342106
Molecular FormulaC20H28N4O5S
Molecular Weight436.53 g/mol
Exact Mass436.18
IUPAC Name4-(azepan-1-ylsulfonyl)-N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-nitroaniline
SMILESCC(C)(C)c1cnc(CNc2ccc(S(=O)(=O)N3CCCCCC3)cc2[N+](=O)[O-])o1
InChIInChI=1S/C20H28N4O5S/c1-20(2,3)18-13-22-19(29-18)14-21-16-9-8-15(12-17(16)24(25)26)30(27,28)23-10-6-4-5-7-11-23/h8-9,12-13,21H,4-7,10-11,14H2,1-3H3
InChIKeyGVVZXRRQQZVKMK-UHFFFAOYSA-N
XLogP4.06
TPSA118.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.53
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 133271890
N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2,4-dinitroaniline
CID 133342087
N-ethyl-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 3648122
N-(2-methylpropyl)-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 9281950
N-[(2-methoxy-4-pyridinyl)methyl]-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 24632050
4-(azepan-1-ylsulfonyl)-N-[(2-methoxy-3-pyridinyl)methyl]-2-nitroaniline
CID 46576642
4,6-dimethyl-3-[(2-nitro-4-piperidin-1-ylsulfonylanilino)methyl]-1H-pyridin-2-one
CID 18095821
4-[(5-tert-butyl-1,3-oxazol-2-yl)methylamino]-N-methyl-3-nitrobenzamide
CID 133342155
N-[(5-methyl-1,3-oxazol-2-yl)methyl]-4-methylsulfonyl-2-nitroaniline
CID 103718668
4-(azepan-1-ylsulfonyl)-N-[(3-methoxyphenyl)methyl]-2-nitroaniline
CID 9111209
(2-nitro-4-piperidin-1-ylsulfonylphenyl)hydrazine
CID 16775038
N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 26441981

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-ylsulfonyl)-N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-nitroaniline?
The IUPAC name of 4-(azepan-1-ylsulfonyl)-N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-nitroaniline (CID 133342106) is 4-(azepan-1-ylsulfonyl)-N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-nitroaniline.
What is the SMILES notation for 4-(azepan-1-ylsulfonyl)-N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-nitroaniline?
The canonical SMILES for 4-(azepan-1-ylsulfonyl)-N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-nitroaniline is CC(C)(C)c1cnc(CNc2ccc(S(=O)(=O)N3CCCCCC3)cc2[N+](=O)[O-])o1.
What is the InChIKey of 4-(azepan-1-ylsulfonyl)-N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-nitroaniline?
The InChIKey is GVVZXRRQQZVKMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O5S/c1-20(2,3)18-13-22-19(29-18)14-21-16-9-8-15(12-17(16)24(25)26)30(27,28)23-10-6-4-5-7-11-23/h8-9,12-13,21H,4-7,10-11,14H2,1-3H3.
What are the key properties of 4-(azepan-1-ylsulfonyl)-N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-nitroaniline?
4-(azepan-1-ylsulfonyl)-N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-nitroaniline has a molecular weight of 436.53 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-ylsulfonyl)-N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-nitroaniline is sourced from PubChem (CID 133342106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).