(2R)-2-N,2-N,4-trimethyl-1-N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)pentane-1,2-diamine

C19H32N4O4S — CID 25349437

IUPAC(2R)-2-N,2-N,4-trimethyl-1-N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)pentane-1,2-diamine
SMILESCC(C)C[C@H](CNc1ccc(S(=O)(=O)N2CCCCC2)cc1[N+](=O)[O-])N(C)C
InChIInChI=1S/C19H32N4O4S/c1-15(2)12-16(21(3)4)14-20-18-9-8-17(13-19(18)23(24)25)28(26,27)22-10-6-5-7-11-22/h8-9,13,15-16,20H,5-7,10-12,14H2,1-4H3/t16-/m1/s1
InChIKeyKEVBCOXWCNOPOM-MRXNPFEDSA-N
MW412.56 g/mol
LogP3.16
Rot. Bonds9

About (2R)-2-N,2-N,4-trimethyl-1-N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)pentane-1,2-diamine

(2R)-2-N,2-N,4-trimethyl-1-N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)pentane-1,2-diamine (PubChem CID 25349437) has the molecular formula C19H32N4O4S and a molecular weight of 412.56 g/mol. Its IUPAC name is (2R)-2-N,2-N,4-trimethyl-1-N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)pentane-1,2-diamine.

Molecular Properties

Compound Name(2R)-2-N,2-N,4-trimethyl-1-N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)pentane-1,2-diamine
PubChem CID25349437
Molecular FormulaC19H32N4O4S
Molecular Weight412.56 g/mol
Exact Mass412.21
IUPAC Name(2R)-2-N,2-N,4-trimethyl-1-N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)pentane-1,2-diamine
SMILESCC(C)C[C@H](CNc1ccc(S(=O)(=O)N2CCCCC2)cc1[N+](=O)[O-])N(C)C
InChIInChI=1S/C19H32N4O4S/c1-15(2)12-16(21(3)4)14-20-18-9-8-17(13-19(18)23(24)25)28(26,27)22-10-6-5-7-11-22/h8-9,13,15-16,20H,5-7,10-12,14H2,1-4H3/t16-/m1/s1
InChIKeyKEVBCOXWCNOPOM-MRXNPFEDSA-N
XLogP3.16
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 ≤ 53.16
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

(2R)-2-N,2-N,4-trimethyl-1-N-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]pentane-1,2-diamine
CID 25408898
N-(2-methylpropyl)-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 9281950
4-[[2-(dimethylamino)-4-methylpentyl]amino]-N-methyl-3-nitrobenzenesulfonamide
CID 42943551
N-ethyl-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 3648122
N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 26441981
4-methyl-2-(2-nitro-4-piperidin-1-ylsulfonylanilino)pentanoic acid
CID 122062681
2-[4-(azepan-1-ylsulfonyl)-2-nitroanilino]-1-cyclopentylethanol
CID 133306935
1-cyclohexyl-N,N-dimethyl-N'-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]ethane-1,2-diamine
CID 60502646
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
4-(azepan-1-ylsulfonyl)-N-[2-(4-ethylpiperazin-1-yl)ethyl]-2-nitroaniline
CID 39008788

Frequently Asked Questions

What is the IUPAC name of (2R)-2-N,2-N,4-trimethyl-1-N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)pentane-1,2-diamine?
The IUPAC name of (2R)-2-N,2-N,4-trimethyl-1-N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)pentane-1,2-diamine (CID 25349437) is (2R)-2-N,2-N,4-trimethyl-1-N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)pentane-1,2-diamine.
What is the SMILES notation for (2R)-2-N,2-N,4-trimethyl-1-N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)pentane-1,2-diamine?
The canonical SMILES for (2R)-2-N,2-N,4-trimethyl-1-N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)pentane-1,2-diamine is CC(C)C[C@H](CNc1ccc(S(=O)(=O)N2CCCCC2)cc1[N+](=O)[O-])N(C)C.
What is the InChIKey of (2R)-2-N,2-N,4-trimethyl-1-N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)pentane-1,2-diamine?
The InChIKey is KEVBCOXWCNOPOM-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H32N4O4S/c1-15(2)12-16(21(3)4)14-20-18-9-8-17(13-19(18)23(24)25)28(26,27)22-10-6-5-7-11-22/h8-9,13,15-16,20H,5-7,10-12,14H2,1-4H3/t16-/m1/s1.
What are the key properties of (2R)-2-N,2-N,4-trimethyl-1-N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)pentane-1,2-diamine?
(2R)-2-N,2-N,4-trimethyl-1-N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)pentane-1,2-diamine has a molecular weight of 412.56 g/mol, XLogP of 3.16, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-N,2-N,4-trimethyl-1-N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)pentane-1,2-diamine is sourced from PubChem (CID 25349437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).