N-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitrophenyl]-N',N'-dimethylethane-1,2-diamine

C17H28N4O4S — CID 9280789

IUPACN-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitrophenyl]-N',N'-dimethylethane-1,2-diamine
SMILESC[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(NCCN(C)C)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C17H28N4O4S/c1-13-9-14(2)12-20(11-13)26(24,25)15-5-6-16(17(10-15)21(22)23)18-7-8-19(3)4/h5-6,10,13-14,18H,7-9,11-12H2,1-4H3/t13-,14+
InChIKeyABYWHRIOOUOHAT-OKILXGFUSA-N
MW384.50 g/mol
LogP2.23
Rot. Bonds7

About N-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitrophenyl]-N',N'-dimethylethane-1,2-diamine

N-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitrophenyl]-N',N'-dimethylethane-1,2-diamine (PubChem CID 9280789) has the molecular formula C17H28N4O4S and a molecular weight of 384.50 g/mol. Its IUPAC name is N-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitrophenyl]-N',N'-dimethylethane-1,2-diamine.

Molecular Properties

Compound NameN-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitrophenyl]-N',N'-dimethylethane-1,2-diamine
PubChem CID9280789
Molecular FormulaC17H28N4O4S
Molecular Weight384.50 g/mol
Exact Mass384.18
IUPAC NameN-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitrophenyl]-N',N'-dimethylethane-1,2-diamine
SMILESC[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(NCCN(C)C)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C17H28N4O4S/c1-13-9-14(2)12-20(11-13)26(24,25)15-5-6-16(17(10-15)21(22)23)18-7-8-19(3)4/h5-6,10,13-14,18H,7-9,11-12H2,1-4H3/t13-,14+
InChIKeyABYWHRIOOUOHAT-OKILXGFUSA-N
XLogP2.23
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 52.23
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-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-methyl-2-nitroaniline
CID 9280658
(3S)-3-[2-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitroanilino]ethyl]-1,3-dihydroindol-2-one
CID 30961571
4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitro-N-(thiophen-2-ylmethyl)aniline
CID 9111891
3-[4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-methyl-2-nitroanilino]propanoic acid
CID 166237594
4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(2-imidazo[1,2-a]pyridin-2-ylethyl)-2-nitroaniline
CID 31257261
4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(2-imidazo[1,2-a]pyridin-2-ylethyl)-2-nitroaniline
CID 31257263
2-[3-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitroanilino]propyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 51957189
N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 26441981
2-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-methyl-2-nitroanilino]-N,N-dimethylacetamide
CID 9110009
N-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitrophenyl]-4-fluoro-3-methylbenzenesulfonamide
CID 40975220
4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[(1S)-1-(furan-2-yl)ethyl]-2-nitroaniline
CID 9026431
(2S)-1-[4-[(3S)-3-methylpiperidin-1-yl]sulfonyl-2-nitroanilino]propan-2-ol
CID 98750820

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitrophenyl]-N',N'-dimethylethane-1,2-diamine?
The IUPAC name of N-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitrophenyl]-N',N'-dimethylethane-1,2-diamine (CID 9280789) is N-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitrophenyl]-N',N'-dimethylethane-1,2-diamine.
What is the SMILES notation for N-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitrophenyl]-N',N'-dimethylethane-1,2-diamine?
The canonical SMILES for N-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitrophenyl]-N',N'-dimethylethane-1,2-diamine is C[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(NCCN(C)C)c([N+](=O)[O-])c2)C1.
What is the InChIKey of N-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitrophenyl]-N',N'-dimethylethane-1,2-diamine?
The InChIKey is ABYWHRIOOUOHAT-OKILXGFUSA-N. The full InChI is InChI=1S/C17H28N4O4S/c1-13-9-14(2)12-20(11-13)26(24,25)15-5-6-16(17(10-15)21(22)23)18-7-8-19(3)4/h5-6,10,13-14,18H,7-9,11-12H2,1-4H3/t13-,14+.
What are the key properties of N-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitrophenyl]-N',N'-dimethylethane-1,2-diamine?
N-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitrophenyl]-N',N'-dimethylethane-1,2-diamine has a molecular weight of 384.50 g/mol, XLogP of 2.23, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitrophenyl]-N',N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 9280789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).