4-(azepan-1-ylsulfonyl)-N-[(1R)-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-2-nitroaniline

C17H23N5O5S — CID 99815917

IUPAC4-(azepan-1-ylsulfonyl)-N-[(1R)-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-2-nitroaniline
SMILESCc1nc([C@@H](C)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2[N+](=O)[O-])no1
InChIInChI=1S/C17H23N5O5S/c1-12(17-19-13(2)27-20-17)18-15-8-7-14(11-16(15)22(23)24)28(25,26)21-9-5-3-4-6-10-21/h7-8,11-12,18H,3-6,9-10H2,1-2H3/t12-/m1/s1
InChIKeyMBFXSBDUGSVPIQ-GFCCVEGCSA-N
MW409.47 g/mol
LogP3.02
Rot. Bonds6

About 4-(azepan-1-ylsulfonyl)-N-[(1R)-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-2-nitroaniline

4-(azepan-1-ylsulfonyl)-N-[(1R)-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-2-nitroaniline (PubChem CID 99815917) has the molecular formula C17H23N5O5S and a molecular weight of 409.47 g/mol. Its IUPAC name is 4-(azepan-1-ylsulfonyl)-N-[(1R)-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-2-nitroaniline.

Molecular Properties

Compound Name4-(azepan-1-ylsulfonyl)-N-[(1R)-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-2-nitroaniline
PubChem CID99815917
Molecular FormulaC17H23N5O5S
Molecular Weight409.47 g/mol
Exact Mass409.14
IUPAC Name4-(azepan-1-ylsulfonyl)-N-[(1R)-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-2-nitroaniline
SMILESCc1nc([C@@H](C)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2[N+](=O)[O-])no1
InChIInChI=1S/C17H23N5O5S/c1-12(17-19-13(2)27-20-17)18-15-8-7-14(11-16(15)22(23)24)28(25,26)21-9-5-3-4-6-10-21/h7-8,11-12,18H,3-6,9-10H2,1-2H3/t12-/m1/s1
InChIKeyMBFXSBDUGSVPIQ-GFCCVEGCSA-N
XLogP3.02
TPSA131.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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CID 133337287
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CID 9185401
4-(azepan-1-ylsulfonyl)-N-(1-methylsulfanylpropan-2-yl)-2-nitroaniline
CID 133311861
N-[(1S)-1-cyclopropylethyl]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
CID 9026150
N-[1-(3-fluorophenyl)ethyl]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
CID 4800818
N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidin-1-amine
CID 9311427
N-(2-methylpropyl)-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 9281950
4-(azepan-1-ylsulfonyl)-2-nitro-N-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]aniline
CID 25337190
(2-nitro-4-piperidin-1-ylsulfonylphenyl)hydrazine
CID 16775038
4-methyl-2-(2-nitro-4-piperidin-1-ylsulfonylanilino)pentanoic acid
CID 122062681
N-ethyl-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 3648122
N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)acetamide
CID 14226695

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-ylsulfonyl)-N-[(1R)-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-2-nitroaniline?
The IUPAC name of 4-(azepan-1-ylsulfonyl)-N-[(1R)-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-2-nitroaniline (CID 99815917) is 4-(azepan-1-ylsulfonyl)-N-[(1R)-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-2-nitroaniline.
What is the SMILES notation for 4-(azepan-1-ylsulfonyl)-N-[(1R)-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-2-nitroaniline?
The canonical SMILES for 4-(azepan-1-ylsulfonyl)-N-[(1R)-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-2-nitroaniline is Cc1nc([C@@H](C)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2[N+](=O)[O-])no1.
What is the InChIKey of 4-(azepan-1-ylsulfonyl)-N-[(1R)-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-2-nitroaniline?
The InChIKey is MBFXSBDUGSVPIQ-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H23N5O5S/c1-12(17-19-13(2)27-20-17)18-15-8-7-14(11-16(15)22(23)24)28(25,26)21-9-5-3-4-6-10-21/h7-8,11-12,18H,3-6,9-10H2,1-2H3/t12-/m1/s1.
What are the key properties of 4-(azepan-1-ylsulfonyl)-N-[(1R)-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-2-nitroaniline?
4-(azepan-1-ylsulfonyl)-N-[(1R)-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-2-nitroaniline has a molecular weight of 409.47 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-ylsulfonyl)-N-[(1R)-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-2-nitroaniline is sourced from PubChem (CID 99815917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).