N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)-N',N'-di(propan-2-yl)ethane-1,2-diamine

C19H32N4O4S — CID 26441981

IUPACN-(2-nitro-4-piperidin-1-ylsulfonylphenyl)-N',N'-di(propan-2-yl)ethane-1,2-diamine
SMILESCC(C)N(CCNc1ccc(S(=O)(=O)N2CCCCC2)cc1[N+](=O)[O-])C(C)C
InChIInChI=1S/C19H32N4O4S/c1-15(2)22(16(3)4)13-10-20-18-9-8-17(14-19(18)23(24)25)28(26,27)21-11-6-5-7-12-21/h8-9,14-16,20H,5-7,10-13H2,1-4H3
InChIKeyXOESXPWBNQWVLE-UHFFFAOYSA-N
MW412.56 g/mol
LogP3.30
Rot. Bonds9

About N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)-N',N'-di(propan-2-yl)ethane-1,2-diamine

N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)-N',N'-di(propan-2-yl)ethane-1,2-diamine (PubChem CID 26441981) has the molecular formula C19H32N4O4S and a molecular weight of 412.56 g/mol. Its IUPAC name is N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)-N',N'-di(propan-2-yl)ethane-1,2-diamine.

Molecular Properties

Compound NameN-(2-nitro-4-piperidin-1-ylsulfonylphenyl)-N',N'-di(propan-2-yl)ethane-1,2-diamine
PubChem CID26441981
Molecular FormulaC19H32N4O4S
Molecular Weight412.56 g/mol
Exact Mass412.21
IUPAC NameN-(2-nitro-4-piperidin-1-ylsulfonylphenyl)-N',N'-di(propan-2-yl)ethane-1,2-diamine
SMILESCC(C)N(CCNc1ccc(S(=O)(=O)N2CCCCC2)cc1[N+](=O)[O-])C(C)C
InChIInChI=1S/C19H32N4O4S/c1-15(2)22(16(3)4)13-10-20-18-9-8-17(14-19(18)23(24)25)28(26,27)21-11-6-5-7-12-21/h8-9,14-16,20H,5-7,10-13H2,1-4H3
InChIKeyXOESXPWBNQWVLE-UHFFFAOYSA-N
XLogP3.30
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 53.30
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-(2-methylpropyl)-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 9281950
N-ethyl-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 3648122
(2R)-2-N,2-N,4-trimethyl-1-N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)pentane-1,2-diamine
CID 25349437
4-(azepan-1-ylsulfonyl)-N-[2-(4-ethylpiperazin-1-yl)ethyl]-2-nitroaniline
CID 39008788
4-(azepan-1-ylsulfonyl)-N-(1-methylsulfanylpropan-2-yl)-2-nitroaniline
CID 133311861
(2-nitro-4-piperidin-1-ylsulfonylphenyl)hydrazine
CID 16775038
N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)acetamide
CID 14226695
N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidin-1-amine
CID 9311427
4-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-nitro-N-pentylaniline
CID 9186311
2-[4-(azepan-1-ylsulfonyl)-2-nitroanilino]-1-cyclopentylethanol
CID 133306935
N-[(1S)-1-cyclopropylethyl]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
CID 9026150
4-methyl-2-(2-nitro-4-piperidin-1-ylsulfonylanilino)pentanoic acid
CID 122062681

Frequently Asked Questions

What is the IUPAC name of N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)-N',N'-di(propan-2-yl)ethane-1,2-diamine?
The IUPAC name of N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)-N',N'-di(propan-2-yl)ethane-1,2-diamine (CID 26441981) is N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)-N',N'-di(propan-2-yl)ethane-1,2-diamine.
What is the SMILES notation for N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)-N',N'-di(propan-2-yl)ethane-1,2-diamine?
The canonical SMILES for N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)-N',N'-di(propan-2-yl)ethane-1,2-diamine is CC(C)N(CCNc1ccc(S(=O)(=O)N2CCCCC2)cc1[N+](=O)[O-])C(C)C.
What is the InChIKey of N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)-N',N'-di(propan-2-yl)ethane-1,2-diamine?
The InChIKey is XOESXPWBNQWVLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O4S/c1-15(2)22(16(3)4)13-10-20-18-9-8-17(14-19(18)23(24)25)28(26,27)21-11-6-5-7-12-21/h8-9,14-16,20H,5-7,10-13H2,1-4H3.
What are the key properties of N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)-N',N'-di(propan-2-yl)ethane-1,2-diamine?
N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)-N',N'-di(propan-2-yl)ethane-1,2-diamine has a molecular weight of 412.56 g/mol, XLogP of 3.30, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)-N',N'-di(propan-2-yl)ethane-1,2-diamine is sourced from PubChem (CID 26441981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).