2-N,2-N-diethyl-4-methyl-1-N-(4-methylsulfonyl-2-nitrophenyl)pentane-1,2-diamine

C17H29N3O4S — CID 46530941

IUPAC2-N,2-N-diethyl-4-methyl-1-N-(4-methylsulfonyl-2-nitrophenyl)pentane-1,2-diamine
SMILESCCN(CC)C(CNc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-])CC(C)C
InChIInChI=1S/C17H29N3O4S/c1-6-19(7-2)14(10-13(3)4)12-18-16-9-8-15(25(5,23)24)11-17(16)20(21)22/h8-9,11,13-14,18H,6-7,10,12H2,1-5H3
InChIKeyLADRSJFZCPHZJZ-UHFFFAOYSA-N
MW371.50 g/mol
LogP3.17
Rot. Bonds10

About 2-N,2-N-diethyl-4-methyl-1-N-(4-methylsulfonyl-2-nitrophenyl)pentane-1,2-diamine

2-N,2-N-diethyl-4-methyl-1-N-(4-methylsulfonyl-2-nitrophenyl)pentane-1,2-diamine (PubChem CID 46530941) has the molecular formula C17H29N3O4S and a molecular weight of 371.50 g/mol. Its IUPAC name is 2-N,2-N-diethyl-4-methyl-1-N-(4-methylsulfonyl-2-nitrophenyl)pentane-1,2-diamine.

Molecular Properties

Compound Name2-N,2-N-diethyl-4-methyl-1-N-(4-methylsulfonyl-2-nitrophenyl)pentane-1,2-diamine
PubChem CID46530941
Molecular FormulaC17H29N3O4S
Molecular Weight371.50 g/mol
Exact Mass371.19
IUPAC Name2-N,2-N-diethyl-4-methyl-1-N-(4-methylsulfonyl-2-nitrophenyl)pentane-1,2-diamine
SMILESCCN(CC)C(CNc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-])CC(C)C
InChIInChI=1S/C17H29N3O4S/c1-6-19(7-2)14(10-13(3)4)12-18-16-9-8-15(25(5,23)24)11-17(16)20(21)22/h8-9,11,13-14,18H,6-7,10,12H2,1-5H3
InChIKeyLADRSJFZCPHZJZ-UHFFFAOYSA-N
XLogP3.17
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.50
LogP ≤ 53.17
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-diethyl-4-methyl-1-N-(4-methylsulfonyl-2-nitrophenyl)pentane-1,2-diamine
CID 37096905
4-[[2-(dimethylamino)-4-methylpentyl]amino]-N-methyl-3-nitrobenzenesulfonamide
CID 42943551
N-(2-methylsulfanylpropyl)-4-methylsulfonyl-2-nitroaniline
CID 115756041
2-[[(2S)-2-(diethylamino)-4-methylpentyl]amino]-5-nitrobenzonitrile
CID 31658265
(2R)-2-N,2-N,4-trimethyl-1-N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)pentane-1,2-diamine
CID 25349437
(2R)-2-N,2-N,4-trimethyl-1-N-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]pentane-1,2-diamine
CID 25408898
(4-methylsulfonyl-2-nitrophenyl)hydrazine
CID 3986701
N-[(2S)-2-methyl-3-piperidin-1-ylpropyl]-4-methylsulfonyl-2-nitroaniline
CID 51964340
4-methylsulfonyl-2-nitro-N-[(1-propan-2-ylcyclopropyl)methyl]aniline
CID 103742861
(1R)-1-(4-methoxyphenyl)-N,N-dimethyl-N'-(4-methylsulfonyl-2-nitrophenyl)ethane-1,2-diamine
CID 7760887
(1R)-1-(2-methoxyphenyl)-N,N-dimethyl-N'-(4-methylsulfonyl-2-nitrophenyl)ethane-1,2-diamine
CID 9107198
N-[(2R)-3-ethyl-2-pyrrolidin-1-ylpentyl]-4-methylsulfonyl-2-nitroaniline
CID 25359434

Frequently Asked Questions

What is the IUPAC name of 2-N,2-N-diethyl-4-methyl-1-N-(4-methylsulfonyl-2-nitrophenyl)pentane-1,2-diamine?
The IUPAC name of 2-N,2-N-diethyl-4-methyl-1-N-(4-methylsulfonyl-2-nitrophenyl)pentane-1,2-diamine (CID 46530941) is 2-N,2-N-diethyl-4-methyl-1-N-(4-methylsulfonyl-2-nitrophenyl)pentane-1,2-diamine.
What is the SMILES notation for 2-N,2-N-diethyl-4-methyl-1-N-(4-methylsulfonyl-2-nitrophenyl)pentane-1,2-diamine?
The canonical SMILES for 2-N,2-N-diethyl-4-methyl-1-N-(4-methylsulfonyl-2-nitrophenyl)pentane-1,2-diamine is CCN(CC)C(CNc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-])CC(C)C.
What is the InChIKey of 2-N,2-N-diethyl-4-methyl-1-N-(4-methylsulfonyl-2-nitrophenyl)pentane-1,2-diamine?
The InChIKey is LADRSJFZCPHZJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O4S/c1-6-19(7-2)14(10-13(3)4)12-18-16-9-8-15(25(5,23)24)11-17(16)20(21)22/h8-9,11,13-14,18H,6-7,10,12H2,1-5H3.
What are the key properties of 2-N,2-N-diethyl-4-methyl-1-N-(4-methylsulfonyl-2-nitrophenyl)pentane-1,2-diamine?
2-N,2-N-diethyl-4-methyl-1-N-(4-methylsulfonyl-2-nitrophenyl)pentane-1,2-diamine has a molecular weight of 371.50 g/mol, XLogP of 3.17, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,2-N-diethyl-4-methyl-1-N-(4-methylsulfonyl-2-nitrophenyl)pentane-1,2-diamine is sourced from PubChem (CID 46530941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).