N-[2-[di(propan-2-yl)amino]ethyl]-5-nitro-2-propan-2-ylsulfanylbenzamide

C18H29N3O3S — CID 75443336

IUPACN-[2-[di(propan-2-yl)amino]ethyl]-5-nitro-2-propan-2-ylsulfanylbenzamide
SMILESCC(C)Sc1ccc([N+](=O)[O-])cc1C(=O)NCCN(C(C)C)C(C)C
InChIInChI=1S/C18H29N3O3S/c1-12(2)20(13(3)4)10-9-19-18(22)16-11-15(21(23)24)7-8-17(16)25-14(5)6/h7-8,11-14H,9-10H2,1-6H3,(H,19,22)
InChIKeyFXVQFMGHWLMZOH-UHFFFAOYSA-N
MW367.52 g/mol
LogP3.94
Rot. Bonds9

About N-[2-[di(propan-2-yl)amino]ethyl]-5-nitro-2-propan-2-ylsulfanylbenzamide

N-[2-[di(propan-2-yl)amino]ethyl]-5-nitro-2-propan-2-ylsulfanylbenzamide (PubChem CID 75443336) has the molecular formula C18H29N3O3S and a molecular weight of 367.52 g/mol. Its IUPAC name is N-[2-[di(propan-2-yl)amino]ethyl]-5-nitro-2-propan-2-ylsulfanylbenzamide.

Molecular Properties

Compound NameN-[2-[di(propan-2-yl)amino]ethyl]-5-nitro-2-propan-2-ylsulfanylbenzamide
PubChem CID75443336
Molecular FormulaC18H29N3O3S
Molecular Weight367.52 g/mol
Exact Mass367.19
IUPAC NameN-[2-[di(propan-2-yl)amino]ethyl]-5-nitro-2-propan-2-ylsulfanylbenzamide
SMILESCC(C)Sc1ccc([N+](=O)[O-])cc1C(=O)NCCN(C(C)C)C(C)C
InChIInChI=1S/C18H29N3O3S/c1-12(2)20(13(3)4)10-9-19-18(22)16-11-15(21(23)24)7-8-17(16)25-14(5)6/h7-8,11-14H,9-10H2,1-6H3,(H,19,22)
InChIKeyFXVQFMGHWLMZOH-UHFFFAOYSA-N
XLogP3.94
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.52
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-ethyl-2-[[(5-nitro-2-propan-2-ylsulfanylbenzoyl)amino]methyl]butanoic acid
CID 120533439
(2S)-2-[(5-nitro-2-propan-2-ylsulfanylbenzoyl)amino]propanoic acid
CID 120526021
5-nitro-2-propan-2-ylsulfanyl-N-pyridin-4-ylbenzamide
CID 2807262
N-(2-aminopropyl)-2-methyl-5-nitrobenzamide
CID 63732523
N-(4-bromopentyl)-2-methyl-5-nitrobenzamide
CID 106130549
N-(2-chloropropyl)-2-methyl-5-nitrobenzamide
CID 114296579
1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111248564
N-(5-chloro-4-methylpentyl)-2-methyl-5-nitrobenzamide
CID 106156713
2-methyl-N-[3-(methylamino)propyl]-5-nitrobenzamide;hydrochloride
CID 119430057
N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-methyl-5-nitrobenzamide
CID 103767451
2-chloro-N-[3-[(2-chloro-5-nitrobenzoyl)amino]propyl]-5-nitrobenzamide
CID 4119729
2-butan-2-ylsulfanyl-5-nitrobenzoic acid
CID 43176904

Frequently Asked Questions

What is the IUPAC name of N-[2-[di(propan-2-yl)amino]ethyl]-5-nitro-2-propan-2-ylsulfanylbenzamide?
The IUPAC name of N-[2-[di(propan-2-yl)amino]ethyl]-5-nitro-2-propan-2-ylsulfanylbenzamide (CID 75443336) is N-[2-[di(propan-2-yl)amino]ethyl]-5-nitro-2-propan-2-ylsulfanylbenzamide.
What is the SMILES notation for N-[2-[di(propan-2-yl)amino]ethyl]-5-nitro-2-propan-2-ylsulfanylbenzamide?
The canonical SMILES for N-[2-[di(propan-2-yl)amino]ethyl]-5-nitro-2-propan-2-ylsulfanylbenzamide is CC(C)Sc1ccc([N+](=O)[O-])cc1C(=O)NCCN(C(C)C)C(C)C.
What is the InChIKey of N-[2-[di(propan-2-yl)amino]ethyl]-5-nitro-2-propan-2-ylsulfanylbenzamide?
The InChIKey is FXVQFMGHWLMZOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O3S/c1-12(2)20(13(3)4)10-9-19-18(22)16-11-15(21(23)24)7-8-17(16)25-14(5)6/h7-8,11-14H,9-10H2,1-6H3,(H,19,22).
What are the key properties of N-[2-[di(propan-2-yl)amino]ethyl]-5-nitro-2-propan-2-ylsulfanylbenzamide?
N-[2-[di(propan-2-yl)amino]ethyl]-5-nitro-2-propan-2-ylsulfanylbenzamide has a molecular weight of 367.52 g/mol, XLogP of 3.94, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[di(propan-2-yl)amino]ethyl]-5-nitro-2-propan-2-ylsulfanylbenzamide is sourced from PubChem (CID 75443336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).