4-(azepan-1-ylsulfonyl)-2-nitro-N-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]aniline

C18H27N3O5S — CID 25337190

IUPAC4-(azepan-1-ylsulfonyl)-2-nitro-N-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]aniline
SMILESC[C@H](Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1[N+](=O)[O-])[C@@H]1CCCO1
InChIInChI=1S/C18H27N3O5S/c1-14(18-7-6-12-26-18)19-16-9-8-15(13-17(16)21(22)23)27(24,25)20-10-4-2-3-5-11-20/h8-9,13-14,18-19H,2-7,10-12H2,1H3/t14-,18-/m0/s1
InChIKeyBXFBYZULUQPCIJ-KSSFIOAISA-N
MW397.50 g/mol
LogP3.14
Rot. Bonds6

About 4-(azepan-1-ylsulfonyl)-2-nitro-N-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]aniline

4-(azepan-1-ylsulfonyl)-2-nitro-N-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]aniline (PubChem CID 25337190) has the molecular formula C18H27N3O5S and a molecular weight of 397.50 g/mol. Its IUPAC name is 4-(azepan-1-ylsulfonyl)-2-nitro-N-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]aniline.

Molecular Properties

Compound Name4-(azepan-1-ylsulfonyl)-2-nitro-N-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]aniline
PubChem CID25337190
Molecular FormulaC18H27N3O5S
Molecular Weight397.50 g/mol
Exact Mass397.17
IUPAC Name4-(azepan-1-ylsulfonyl)-2-nitro-N-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]aniline
SMILESC[C@H](Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1[N+](=O)[O-])[C@@H]1CCCO1
InChIInChI=1S/C18H27N3O5S/c1-14(18-7-6-12-26-18)19-16-9-8-15(13-17(16)21(22)23)27(24,25)20-10-4-2-3-5-11-20/h8-9,13-14,18-19H,2-7,10-12H2,1H3/t14-,18-/m0/s1
InChIKeyBXFBYZULUQPCIJ-KSSFIOAISA-N
XLogP3.14
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.14
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

N-[(1S)-1-cyclopropylethyl]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
CID 9026150
1-[3-nitro-4-[[(1R)-1-[(2R)-oxolan-2-yl]ethyl]amino]phenyl]ethanone
CID 38743490
2-nitro-N-[[(2R)-oxolan-2-yl]methyl]-4-pyrrolidin-1-ylsulfonylaniline
CID 9187100
4-(azepan-1-ylsulfonyl)-N-(1-methylsulfanylpropan-2-yl)-2-nitroaniline
CID 133311861
(2-nitro-4-piperidin-1-ylsulfonylphenyl)hydrazine
CID 16775038
N-(2-methylpropyl)-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 9281950
4-(azepan-1-ylsulfonyl)-N-[(1R)-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-2-nitroaniline
CID 99815917
N-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-morpholin-4-ylsulfonyl-2-nitroaniline
CID 98398128
N-[(S)-cyclopropyl(phenyl)methyl]-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 41024306
N-[(1R)-1-(2-chlorophenyl)ethyl]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
CID 9185401
4-methyl-2-(2-nitro-4-piperidin-1-ylsulfonylanilino)pentanoic acid
CID 122062681
N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 133337287

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-ylsulfonyl)-2-nitro-N-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]aniline?
The IUPAC name of 4-(azepan-1-ylsulfonyl)-2-nitro-N-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]aniline (CID 25337190) is 4-(azepan-1-ylsulfonyl)-2-nitro-N-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]aniline.
What is the SMILES notation for 4-(azepan-1-ylsulfonyl)-2-nitro-N-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]aniline?
The canonical SMILES for 4-(azepan-1-ylsulfonyl)-2-nitro-N-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]aniline is C[C@H](Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1[N+](=O)[O-])[C@@H]1CCCO1.
What is the InChIKey of 4-(azepan-1-ylsulfonyl)-2-nitro-N-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]aniline?
The InChIKey is BXFBYZULUQPCIJ-KSSFIOAISA-N. The full InChI is InChI=1S/C18H27N3O5S/c1-14(18-7-6-12-26-18)19-16-9-8-15(13-17(16)21(22)23)27(24,25)20-10-4-2-3-5-11-20/h8-9,13-14,18-19H,2-7,10-12H2,1H3/t14-,18-/m0/s1.
What are the key properties of 4-(azepan-1-ylsulfonyl)-2-nitro-N-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]aniline?
4-(azepan-1-ylsulfonyl)-2-nitro-N-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]aniline has a molecular weight of 397.50 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-ylsulfonyl)-2-nitro-N-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]aniline is sourced from PubChem (CID 25337190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).