2-nitro-N-[[(2R)-oxolan-2-yl]methyl]-4-pyrrolidin-1-ylsulfonylaniline

C15H21N3O5S — CID 9187100

IUPAC2-nitro-N-[[(2R)-oxolan-2-yl]methyl]-4-pyrrolidin-1-ylsulfonylaniline
SMILESO=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1NC[C@H]1CCCO1
InChIInChI=1S/C15H21N3O5S/c19-18(20)15-10-13(24(21,22)17-7-1-2-8-17)5-6-14(15)16-11-12-4-3-9-23-12/h5-6,10,12,16H,1-4,7-9,11H2/t12-/m1/s1
InChIKeySSRDXTXMJORBHN-GFCCVEGCSA-N
MW355.42 g/mol
LogP1.97
Rot. Bonds6

About 2-nitro-N-[[(2R)-oxolan-2-yl]methyl]-4-pyrrolidin-1-ylsulfonylaniline

2-nitro-N-[[(2R)-oxolan-2-yl]methyl]-4-pyrrolidin-1-ylsulfonylaniline (PubChem CID 9187100) has the molecular formula C15H21N3O5S and a molecular weight of 355.42 g/mol. Its IUPAC name is 2-nitro-N-[[(2R)-oxolan-2-yl]methyl]-4-pyrrolidin-1-ylsulfonylaniline.

Molecular Properties

Compound Name2-nitro-N-[[(2R)-oxolan-2-yl]methyl]-4-pyrrolidin-1-ylsulfonylaniline
PubChem CID9187100
Molecular FormulaC15H21N3O5S
Molecular Weight355.42 g/mol
Exact Mass355.12
IUPAC Name2-nitro-N-[[(2R)-oxolan-2-yl]methyl]-4-pyrrolidin-1-ylsulfonylaniline
SMILESO=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1NC[C@H]1CCCO1
InChIInChI=1S/C15H21N3O5S/c19-18(20)15-10-13(24(21,22)17-7-1-2-8-17)5-6-14(15)16-11-12-4-3-9-23-12/h5-6,10,12,16H,1-4,7-9,11H2/t12-/m1/s1
InChIKeySSRDXTXMJORBHN-GFCCVEGCSA-N
XLogP1.97
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 51.97
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

4-morpholin-4-ylsulfonyl-2-nitro-N-[[(2R)-oxolan-2-yl]methyl]aniline
CID 9187073
N,N-diethyl-3-nitro-4-(oxolan-2-ylmethylamino)benzenesulfonamide
CID 18074528
N-[[(3S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-4-(azepan-1-ylsulfonyl)-2-nitroaniline
CID 129377648
4-morpholin-4-ylsulfonyl-1-N-(oxolan-2-ylmethyl)benzene-1,2-diamine
CID 4991638
5-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-nitro-N-[[(2S)-oxolan-2-yl]methyl]aniline
CID 40785086
N-ethyl-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 3648122
N-(2-methylpropyl)-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 9281950
4-ethyl-2-nitro-N-(oxolan-2-ylmethyl)aniline
CID 155137381
4-(azepan-1-ylsulfonyl)-2-nitro-N-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]aniline
CID 25337190
2-[4-[[4-(azepan-1-ylsulfonyl)-2-nitroanilino]methyl]piperidin-1-yl]acetonitrile
CID 71854386
N-[[(2S)-4-methylmorpholin-2-yl]methyl]-4-methylsulfonyl-2-nitroaniline
CID 95047975
N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidin-1-amine
CID 9311427

Frequently Asked Questions

What is the IUPAC name of 2-nitro-N-[[(2R)-oxolan-2-yl]methyl]-4-pyrrolidin-1-ylsulfonylaniline?
The IUPAC name of 2-nitro-N-[[(2R)-oxolan-2-yl]methyl]-4-pyrrolidin-1-ylsulfonylaniline (CID 9187100) is 2-nitro-N-[[(2R)-oxolan-2-yl]methyl]-4-pyrrolidin-1-ylsulfonylaniline.
What is the SMILES notation for 2-nitro-N-[[(2R)-oxolan-2-yl]methyl]-4-pyrrolidin-1-ylsulfonylaniline?
The canonical SMILES for 2-nitro-N-[[(2R)-oxolan-2-yl]methyl]-4-pyrrolidin-1-ylsulfonylaniline is O=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1NC[C@H]1CCCO1.
What is the InChIKey of 2-nitro-N-[[(2R)-oxolan-2-yl]methyl]-4-pyrrolidin-1-ylsulfonylaniline?
The InChIKey is SSRDXTXMJORBHN-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H21N3O5S/c19-18(20)15-10-13(24(21,22)17-7-1-2-8-17)5-6-14(15)16-11-12-4-3-9-23-12/h5-6,10,12,16H,1-4,7-9,11H2/t12-/m1/s1.
What are the key properties of 2-nitro-N-[[(2R)-oxolan-2-yl]methyl]-4-pyrrolidin-1-ylsulfonylaniline?
2-nitro-N-[[(2R)-oxolan-2-yl]methyl]-4-pyrrolidin-1-ylsulfonylaniline has a molecular weight of 355.42 g/mol, XLogP of 1.97, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-N-[[(2R)-oxolan-2-yl]methyl]-4-pyrrolidin-1-ylsulfonylaniline is sourced from PubChem (CID 9187100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).