(2S,5R)-5-(aminomethyl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]oxolane-2-carboxamide

C15H22N4O6S — CID 120784786

IUPAC(2S,5R)-5-(aminomethyl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]oxolane-2-carboxamide
SMILESCS(=O)(=O)c1ccc(NCCNC(=O)[C@@H]2CC[C@H](CN)O2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H22N4O6S/c1-26(23,24)11-3-4-12(13(8-11)19(21)22)17-6-7-18-15(20)14-5-2-10(9-16)25-14/h3-4,8,10,14,17H,2,5-7,9,16H2,1H3,(H,18,20)/t10-,14+/m1/s1
InChIKeyRAULZVOGMGMUKL-YGRLFVJLSA-N
MW386.43 g/mol
LogP0.03
Rot. Bonds8

About (2S,5R)-5-(aminomethyl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]oxolane-2-carboxamide

(2S,5R)-5-(aminomethyl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]oxolane-2-carboxamide (PubChem CID 120784786) has the molecular formula C15H22N4O6S and a molecular weight of 386.43 g/mol. Its IUPAC name is (2S,5R)-5-(aminomethyl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]oxolane-2-carboxamide.

Molecular Properties

Compound Name(2S,5R)-5-(aminomethyl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]oxolane-2-carboxamide
PubChem CID120784786
Molecular FormulaC15H22N4O6S
Molecular Weight386.43 g/mol
Exact Mass386.13
IUPAC Name(2S,5R)-5-(aminomethyl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]oxolane-2-carboxamide
SMILESCS(=O)(=O)c1ccc(NCCNC(=O)[C@@H]2CC[C@H](CN)O2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H22N4O6S/c1-26(23,24)11-3-4-12(13(8-11)19(21)22)17-6-7-18-15(20)14-5-2-10(9-16)25-14/h3-4,8,10,14,17H,2,5-7,9,16H2,1H3,(H,18,20)/t10-,14+/m1/s1
InChIKeyRAULZVOGMGMUKL-YGRLFVJLSA-N
XLogP0.03
TPSA153.66 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 50.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2S,5R)-5-(aminomethyl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]oxolane-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,5R)-5-(aminomethyl)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]oxolane-2-carboxamide;hydrochloride
CID 120784571
2-cyclohexyl-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]acetamide
CID 46628552
1-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-propylguanidine
CID 111036590
N'-(4-methylsulfonyl-2-nitrophenyl)butane-1,4-diamine
CID 60894165
2-butyl-1-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]guanidine
CID 111036588
2-(3-methylbutyl)-1-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]guanidine
CID 111036586
2-(4-methylsulfonyl-2-nitroanilino)ethanesulfonamide
CID 43552379
(4R)-3-benzoyl-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-1,3-thiazolidine-4-carboxamide
CID 55941675
(2S,5R)-5-(aminomethyl)-N-[(2-nitrophenyl)methyl]oxolane-2-carboxamide;hydrochloride
CID 120785869
(2S,5R)-5-(aminomethyl)-N-(2-methyl-5-nitrophenyl)oxolane-2-carboxamide
CID 120782704
(2S)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-phenylbutanamide
CID 25493936
2-hydroxy-4-methyl-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]benzamide
CID 31644062

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(aminomethyl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]oxolane-2-carboxamide?
The IUPAC name of (2S,5R)-5-(aminomethyl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]oxolane-2-carboxamide (CID 120784786) is (2S,5R)-5-(aminomethyl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]oxolane-2-carboxamide.
What is the SMILES notation for (2S,5R)-5-(aminomethyl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]oxolane-2-carboxamide?
The canonical SMILES for (2S,5R)-5-(aminomethyl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]oxolane-2-carboxamide is CS(=O)(=O)c1ccc(NCCNC(=O)[C@@H]2CC[C@H](CN)O2)c([N+](=O)[O-])c1.
What is the InChIKey of (2S,5R)-5-(aminomethyl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]oxolane-2-carboxamide?
The InChIKey is RAULZVOGMGMUKL-YGRLFVJLSA-N. The full InChI is InChI=1S/C15H22N4O6S/c1-26(23,24)11-3-4-12(13(8-11)19(21)22)17-6-7-18-15(20)14-5-2-10(9-16)25-14/h3-4,8,10,14,17H,2,5-7,9,16H2,1H3,(H,18,20)/t10-,14+/m1/s1.
What are the key properties of (2S,5R)-5-(aminomethyl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]oxolane-2-carboxamide?
(2S,5R)-5-(aminomethyl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]oxolane-2-carboxamide has a molecular weight of 386.43 g/mol, XLogP of 0.03, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-(aminomethyl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]oxolane-2-carboxamide is sourced from PubChem (CID 120784786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).