2-[4-[[4-(azepan-1-ylsulfonyl)-2-nitroanilino]methyl]piperidin-1-yl]acetonitrile

C20H29N5O4S — CID 71854386

IUPAC2-[4-[[4-(azepan-1-ylsulfonyl)-2-nitroanilino]methyl]piperidin-1-yl]acetonitrile
SMILESN#CCN1CCC(CNc2ccc(S(=O)(=O)N3CCCCCC3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C20H29N5O4S/c21-9-14-23-12-7-17(8-13-23)16-22-19-6-5-18(15-20(19)25(26)27)30(28,29)24-10-3-1-2-4-11-24/h5-6,15,17,22H,1-4,7-8,10-14,16H2
InChIKeyBBFKKTUAKHBVPJ-UHFFFAOYSA-N
MW435.55 g/mol
LogP2.81
Rot. Bonds7

About 2-[4-[[4-(azepan-1-ylsulfonyl)-2-nitroanilino]methyl]piperidin-1-yl]acetonitrile

2-[4-[[4-(azepan-1-ylsulfonyl)-2-nitroanilino]methyl]piperidin-1-yl]acetonitrile (PubChem CID 71854386) has the molecular formula C20H29N5O4S and a molecular weight of 435.55 g/mol. Its IUPAC name is 2-[4-[[4-(azepan-1-ylsulfonyl)-2-nitroanilino]methyl]piperidin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-[[4-(azepan-1-ylsulfonyl)-2-nitroanilino]methyl]piperidin-1-yl]acetonitrile
PubChem CID71854386
Molecular FormulaC20H29N5O4S
Molecular Weight435.55 g/mol
Exact Mass435.19
IUPAC Name2-[4-[[4-(azepan-1-ylsulfonyl)-2-nitroanilino]methyl]piperidin-1-yl]acetonitrile
SMILESN#CCN1CCC(CNc2ccc(S(=O)(=O)N3CCCCCC3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C20H29N5O4S/c21-9-14-23-12-7-17(8-13-23)16-22-19-6-5-18(15-20(19)25(26)27)30(28,29)24-10-3-1-2-4-11-24/h5-6,15,17,22H,1-4,7-8,10-14,16H2
InChIKeyBBFKKTUAKHBVPJ-UHFFFAOYSA-N
XLogP2.81
TPSA119.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 3648122
2-nitro-N-[[(2R)-oxolan-2-yl]methyl]-4-pyrrolidin-1-ylsulfonylaniline
CID 9187100
2-[4-(azepan-1-ylsulfonyl)-2-nitroanilino]-1-cyclopentylethanol
CID 133306935
N-(2-methylpropyl)-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 9281950
(2-nitro-4-piperidin-1-ylsulfonylphenyl)hydrazine
CID 16775038
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
2,4-dimethoxy-N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)aniline
CID 71903822
4-(azepan-1-ylsulfonyl)-N-[2-(4-ethylpiperazin-1-yl)ethyl]-2-nitroaniline
CID 39008788
N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidin-1-amine
CID 9311427
N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 26441981
2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetonitrile
CID 4540943
4-morpholin-4-ylsulfonyl-2-nitro-N-[[(2R)-oxolan-2-yl]methyl]aniline
CID 9187073

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(azepan-1-ylsulfonyl)-2-nitroanilino]methyl]piperidin-1-yl]acetonitrile?
The IUPAC name of 2-[4-[[4-(azepan-1-ylsulfonyl)-2-nitroanilino]methyl]piperidin-1-yl]acetonitrile (CID 71854386) is 2-[4-[[4-(azepan-1-ylsulfonyl)-2-nitroanilino]methyl]piperidin-1-yl]acetonitrile.
What is the SMILES notation for 2-[4-[[4-(azepan-1-ylsulfonyl)-2-nitroanilino]methyl]piperidin-1-yl]acetonitrile?
The canonical SMILES for 2-[4-[[4-(azepan-1-ylsulfonyl)-2-nitroanilino]methyl]piperidin-1-yl]acetonitrile is N#CCN1CCC(CNc2ccc(S(=O)(=O)N3CCCCCC3)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 2-[4-[[4-(azepan-1-ylsulfonyl)-2-nitroanilino]methyl]piperidin-1-yl]acetonitrile?
The InChIKey is BBFKKTUAKHBVPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O4S/c21-9-14-23-12-7-17(8-13-23)16-22-19-6-5-18(15-20(19)25(26)27)30(28,29)24-10-3-1-2-4-11-24/h5-6,15,17,22H,1-4,7-8,10-14,16H2.
What are the key properties of 2-[4-[[4-(azepan-1-ylsulfonyl)-2-nitroanilino]methyl]piperidin-1-yl]acetonitrile?
2-[4-[[4-(azepan-1-ylsulfonyl)-2-nitroanilino]methyl]piperidin-1-yl]acetonitrile has a molecular weight of 435.55 g/mol, XLogP of 2.81, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(azepan-1-ylsulfonyl)-2-nitroanilino]methyl]piperidin-1-yl]acetonitrile is sourced from PubChem (CID 71854386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).