4-[[methyl-[(1R,2R)-2-methylsulfanylcyclopentyl]amino]methyl]-3-nitrobenzamide

C15H21N3O3S — CID 98775401

IUPAC4-[[methyl-[(1R,2R)-2-methylsulfanylcyclopentyl]amino]methyl]-3-nitrobenzamide
SMILESCS[C@@H]1CCC[C@H]1N(C)Cc1ccc(C(N)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C15H21N3O3S/c1-17(12-4-3-5-14(12)22-2)9-11-7-6-10(15(16)19)8-13(11)18(20)21/h6-8,12,14H,3-5,9H2,1-2H3,(H2,16,19)/t12-,14-/m1/s1
InChIKeyWPKPBRVICVSWIX-TZMCWYRMSA-N
MW323.42 g/mol
LogP2.41
Rot. Bonds6

About 4-[[methyl-[(1R,2R)-2-methylsulfanylcyclopentyl]amino]methyl]-3-nitrobenzamide

4-[[methyl-[(1R,2R)-2-methylsulfanylcyclopentyl]amino]methyl]-3-nitrobenzamide (PubChem CID 98775401) has the molecular formula C15H21N3O3S and a molecular weight of 323.42 g/mol. Its IUPAC name is 4-[[methyl-[(1R,2R)-2-methylsulfanylcyclopentyl]amino]methyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-[[methyl-[(1R,2R)-2-methylsulfanylcyclopentyl]amino]methyl]-3-nitrobenzamide
PubChem CID98775401
Molecular FormulaC15H21N3O3S
Molecular Weight323.42 g/mol
Exact Mass323.13
IUPAC Name4-[[methyl-[(1R,2R)-2-methylsulfanylcyclopentyl]amino]methyl]-3-nitrobenzamide
SMILESCS[C@@H]1CCC[C@H]1N(C)Cc1ccc(C(N)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C15H21N3O3S/c1-17(12-4-3-5-14(12)22-2)9-11-7-6-10(15(16)19)8-13(11)18(20)21/h6-8,12,14H,3-5,9H2,1-2H3,(H2,16,19)/t12-,14-/m1/s1
InChIKeyWPKPBRVICVSWIX-TZMCWYRMSA-N
XLogP2.41
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 52.41
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

4-[[methyl-[(1R,3S)-3-methylsulfanylcyclopentyl]amino]methyl]-3-nitrobenzamide
CID 95903151
4-[[(2-amino-1-cyclopropylethyl)-methylamino]methyl]-3-nitrobenzamide
CID 116653007
3-[(4-carbamoyl-2-nitrophenyl)methyl-methylamino]propanoic acid
CID 60986908
4-ethyl-3-nitrobenzamide
CID 57169483
2-(4-carbamoyl-2-nitrophenyl)acetic acid
CID 4067270
4-[[methyl-[(2-methylfuran-3-yl)methyl]amino]methyl]-3-nitrobenzamide
CID 122157909
4-[2-[2-[[cyclohexyl(methyl)amino]methyl]anilino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 31030423
4-[[butyl(2-hydroxyethyl)amino]methyl]-3-nitrobenzamide
CID 60968329
4-[[1-(2-methoxyphenyl)ethyl-methylamino]methyl]-3-nitrobenzamide
CID 42957847
3-nitro-4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfanylmethyl]benzamide
CID 95140674
4-(1-hydroxypropan-2-ylsulfanylmethyl)-3-nitrobenzamide
CID 112695510
4-[[(2S,5S)-2-ethyl-5-methylpyrrolidin-1-yl]methyl]-3-nitrobenzamide
CID 97256310

Frequently Asked Questions

What is the IUPAC name of 4-[[methyl-[(1R,2R)-2-methylsulfanylcyclopentyl]amino]methyl]-3-nitrobenzamide?
The IUPAC name of 4-[[methyl-[(1R,2R)-2-methylsulfanylcyclopentyl]amino]methyl]-3-nitrobenzamide (CID 98775401) is 4-[[methyl-[(1R,2R)-2-methylsulfanylcyclopentyl]amino]methyl]-3-nitrobenzamide.
What is the SMILES notation for 4-[[methyl-[(1R,2R)-2-methylsulfanylcyclopentyl]amino]methyl]-3-nitrobenzamide?
The canonical SMILES for 4-[[methyl-[(1R,2R)-2-methylsulfanylcyclopentyl]amino]methyl]-3-nitrobenzamide is CS[C@@H]1CCC[C@H]1N(C)Cc1ccc(C(N)=O)cc1[N+](=O)[O-].
What is the InChIKey of 4-[[methyl-[(1R,2R)-2-methylsulfanylcyclopentyl]amino]methyl]-3-nitrobenzamide?
The InChIKey is WPKPBRVICVSWIX-TZMCWYRMSA-N. The full InChI is InChI=1S/C15H21N3O3S/c1-17(12-4-3-5-14(12)22-2)9-11-7-6-10(15(16)19)8-13(11)18(20)21/h6-8,12,14H,3-5,9H2,1-2H3,(H2,16,19)/t12-,14-/m1/s1.
What are the key properties of 4-[[methyl-[(1R,2R)-2-methylsulfanylcyclopentyl]amino]methyl]-3-nitrobenzamide?
4-[[methyl-[(1R,2R)-2-methylsulfanylcyclopentyl]amino]methyl]-3-nitrobenzamide has a molecular weight of 323.42 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[methyl-[(1R,2R)-2-methylsulfanylcyclopentyl]amino]methyl]-3-nitrobenzamide is sourced from PubChem (CID 98775401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).