2-[4-(azepan-1-ylsulfonyl)-2-nitroanilino]-1-cyclopentylethanol

C19H29N3O5S — CID 133306935

IUPAC2-[4-(azepan-1-ylsulfonyl)-2-nitroanilino]-1-cyclopentylethanol
SMILESO=[N+]([O-])c1cc(S(=O)(=O)N2CCCCCC2)ccc1NCC(O)C1CCCC1
InChIInChI=1S/C19H29N3O5S/c23-19(15-7-3-4-8-15)14-20-17-10-9-16(13-18(17)22(24)25)28(26,27)21-11-5-1-2-6-12-21/h9-10,13,15,19-20,23H,1-8,11-12,14H2
InChIKeyNGVGHAPCZFKOLG-UHFFFAOYSA-N
MW411.52 g/mol
LogP3.12
Rot. Bonds7

About 2-[4-(azepan-1-ylsulfonyl)-2-nitroanilino]-1-cyclopentylethanol

2-[4-(azepan-1-ylsulfonyl)-2-nitroanilino]-1-cyclopentylethanol (PubChem CID 133306935) has the molecular formula C19H29N3O5S and a molecular weight of 411.52 g/mol. Its IUPAC name is 2-[4-(azepan-1-ylsulfonyl)-2-nitroanilino]-1-cyclopentylethanol.

Molecular Properties

Compound Name2-[4-(azepan-1-ylsulfonyl)-2-nitroanilino]-1-cyclopentylethanol
PubChem CID133306935
Molecular FormulaC19H29N3O5S
Molecular Weight411.52 g/mol
Exact Mass411.18
IUPAC Name2-[4-(azepan-1-ylsulfonyl)-2-nitroanilino]-1-cyclopentylethanol
SMILESO=[N+]([O-])c1cc(S(=O)(=O)N2CCCCCC2)ccc1NCC(O)C1CCCC1
InChIInChI=1S/C19H29N3O5S/c23-19(15-7-3-4-8-15)14-20-17-10-9-16(13-18(17)22(24)25)28(26,27)21-11-5-1-2-6-12-21/h9-10,13,15,19-20,23H,1-8,11-12,14H2
InChIKeyNGVGHAPCZFKOLG-UHFFFAOYSA-N
XLogP3.12
TPSA112.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.52
LogP ≤ 53.12
H-Bond Donors ≤ 52
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-(2-methylpropyl)-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 9281950
N-ethyl-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 3648122
1-cyclohexyl-N,N-dimethyl-N'-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]ethane-1,2-diamine
CID 60502646
1-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitroanilino]propan-2-ol
CID 4825459
(2S)-1-[4-[(3S)-3-methylpiperidin-1-yl]sulfonyl-2-nitroanilino]propan-2-ol
CID 98750820
1-[4-(3-methylpiperidin-1-yl)sulfonyl-2-nitroanilino]propan-2-ol
CID 42999262
(2R)-2-N,2-N,4-trimethyl-1-N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)pentane-1,2-diamine
CID 25349437
4-(2-nitro-4-piperidin-1-ylsulfonylanilino)cyclohexan-1-ol
CID 9282828
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-nitro-4-piperidin-1-ylsulfonylanilino)propan-2-ol
CID 55627077
N-[(1S)-1-cyclopropylethyl]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
CID 9026150
2-[4-[[4-(azepan-1-ylsulfonyl)-2-nitroanilino]methyl]piperidin-1-yl]acetonitrile
CID 71854386
(2-nitro-4-piperidin-1-ylsulfonylphenyl)hydrazine
CID 16775038

Frequently Asked Questions

What is the IUPAC name of 2-[4-(azepan-1-ylsulfonyl)-2-nitroanilino]-1-cyclopentylethanol?
The IUPAC name of 2-[4-(azepan-1-ylsulfonyl)-2-nitroanilino]-1-cyclopentylethanol (CID 133306935) is 2-[4-(azepan-1-ylsulfonyl)-2-nitroanilino]-1-cyclopentylethanol.
What is the SMILES notation for 2-[4-(azepan-1-ylsulfonyl)-2-nitroanilino]-1-cyclopentylethanol?
The canonical SMILES for 2-[4-(azepan-1-ylsulfonyl)-2-nitroanilino]-1-cyclopentylethanol is O=[N+]([O-])c1cc(S(=O)(=O)N2CCCCCC2)ccc1NCC(O)C1CCCC1.
What is the InChIKey of 2-[4-(azepan-1-ylsulfonyl)-2-nitroanilino]-1-cyclopentylethanol?
The InChIKey is NGVGHAPCZFKOLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O5S/c23-19(15-7-3-4-8-15)14-20-17-10-9-16(13-18(17)22(24)25)28(26,27)21-11-5-1-2-6-12-21/h9-10,13,15,19-20,23H,1-8,11-12,14H2.
What are the key properties of 2-[4-(azepan-1-ylsulfonyl)-2-nitroanilino]-1-cyclopentylethanol?
2-[4-(azepan-1-ylsulfonyl)-2-nitroanilino]-1-cyclopentylethanol has a molecular weight of 411.52 g/mol, XLogP of 3.12, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(azepan-1-ylsulfonyl)-2-nitroanilino]-1-cyclopentylethanol is sourced from PubChem (CID 133306935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).