(2R)-2-N,2-N,4-trimethyl-1-N-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]pentane-1,2-diamine

C19H33N5O4S — CID 25408898

IUPAC(2R)-2-N,2-N,4-trimethyl-1-N-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]pentane-1,2-diamine
SMILESCC(C)C[C@H](CNc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1[N+](=O)[O-])N(C)C
InChIInChI=1S/C19H33N5O4S/c1-15(2)12-16(21(3)4)14-20-18-7-6-17(13-19(18)24(25)26)29(27,28)23-10-8-22(5)9-11-23/h6-7,13,15-16,20H,8-12,14H2,1-5H3/t16-/m1/s1
InChIKeyUOVJAJJKJVECLL-MRXNPFEDSA-N
MW427.57 g/mol
LogP1.92
Rot. Bonds9

About (2R)-2-N,2-N,4-trimethyl-1-N-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]pentane-1,2-diamine

(2R)-2-N,2-N,4-trimethyl-1-N-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]pentane-1,2-diamine (PubChem CID 25408898) has the molecular formula C19H33N5O4S and a molecular weight of 427.57 g/mol. Its IUPAC name is (2R)-2-N,2-N,4-trimethyl-1-N-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]pentane-1,2-diamine.

Molecular Properties

Compound Name(2R)-2-N,2-N,4-trimethyl-1-N-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]pentane-1,2-diamine
PubChem CID25408898
Molecular FormulaC19H33N5O4S
Molecular Weight427.57 g/mol
Exact Mass427.23
IUPAC Name(2R)-2-N,2-N,4-trimethyl-1-N-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]pentane-1,2-diamine
SMILESCC(C)C[C@H](CNc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1[N+](=O)[O-])N(C)C
InChIInChI=1S/C19H33N5O4S/c1-15(2)12-16(21(3)4)14-20-18-7-6-17(13-19(18)24(25)26)29(27,28)23-10-8-22(5)9-11-23/h6-7,13,15-16,20H,8-12,14H2,1-5H3/t16-/m1/s1
InChIKeyUOVJAJJKJVECLL-MRXNPFEDSA-N
XLogP1.92
TPSA99.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(2-nitro-4-piperidin-1-ylsulfonylphenyl)pentane-1,2-diamine
CID 25349437
1-cyclohexyl-N,N-dimethyl-N'-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]ethane-1,2-diamine
CID 60502646
4-[[2-(dimethylamino)-4-methylpentyl]amino]-N-methyl-3-nitrobenzenesulfonamide
CID 42943551
N-(2-methylpropyl)-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 9281950
2-methyl-1-[1-[[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroanilino]methyl]cyclopropyl]propan-1-ol
CID 75444502
1-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitroanilino]propan-2-ol
CID 4825459
N,N-dimethyl-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
CID 9280563
N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
CID 133405628
N-[(3-fluoro-4-methylphenyl)methyl]-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
CID 25356073
2-N,2-N-diethyl-4-methyl-1-N-(4-methylsulfonyl-2-nitrophenyl)pentane-1,2-diamine
CID 46530941
N-(3,5-dimethylphenyl)-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
CID 7923078
(2R)-2-N,2-N-diethyl-4-methyl-1-N-(4-methylsulfonyl-2-nitrophenyl)pentane-1,2-diamine
CID 37096905

Frequently Asked Questions

What is the IUPAC name of (2R)-2-N,2-N,4-trimethyl-1-N-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]pentane-1,2-diamine?
The IUPAC name of (2R)-2-N,2-N,4-trimethyl-1-N-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]pentane-1,2-diamine (CID 25408898) is (2R)-2-N,2-N,4-trimethyl-1-N-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]pentane-1,2-diamine.
What is the SMILES notation for (2R)-2-N,2-N,4-trimethyl-1-N-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]pentane-1,2-diamine?
The canonical SMILES for (2R)-2-N,2-N,4-trimethyl-1-N-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]pentane-1,2-diamine is CC(C)C[C@H](CNc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1[N+](=O)[O-])N(C)C.
What is the InChIKey of (2R)-2-N,2-N,4-trimethyl-1-N-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]pentane-1,2-diamine?
The InChIKey is UOVJAJJKJVECLL-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H33N5O4S/c1-15(2)12-16(21(3)4)14-20-18-7-6-17(13-19(18)24(25)26)29(27,28)23-10-8-22(5)9-11-23/h6-7,13,15-16,20H,8-12,14H2,1-5H3/t16-/m1/s1.
What are the key properties of (2R)-2-N,2-N,4-trimethyl-1-N-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]pentane-1,2-diamine?
(2R)-2-N,2-N,4-trimethyl-1-N-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]pentane-1,2-diamine has a molecular weight of 427.57 g/mol, XLogP of 1.92, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-N,2-N,4-trimethyl-1-N-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]pentane-1,2-diamine is sourced from PubChem (CID 25408898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).