N-[(1R)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]-4-(2-methoxy-N-methylsulfonyl-5-nitroanilino)butanamide

C23H29N3O6S — CID 125083696

IUPACN-[(1R)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]-4-(2-methoxy-N-methylsulfonyl-5-nitroanilino)butanamide
SMILESCOc1ccc([N+](=O)[O-])cc1N(CCCC(=O)N[C@H](C)c1ccc2c(c1)CCC2)S(C)(=O)=O
InChIInChI=1S/C23H29N3O6S/c1-16(18-10-9-17-6-4-7-19(17)14-18)24-23(27)8-5-13-25(33(3,30)31)21-15-20(26(28)29)11-12-22(21)32-2/h9-12,14-16H,4-8,13H2,1-3H3,(H,24,27)/t16-/m1/s1
InChIKeyNXJBNSGELLVRNQ-MRXNPFEDSA-N
MW475.57 g/mol
LogP3.52
Rot. Bonds10

About N-[(1R)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]-4-(2-methoxy-N-methylsulfonyl-5-nitroanilino)butanamide

N-[(1R)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]-4-(2-methoxy-N-methylsulfonyl-5-nitroanilino)butanamide (PubChem CID 125083696) has the molecular formula C23H29N3O6S and a molecular weight of 475.57 g/mol. Its IUPAC name is N-[(1R)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]-4-(2-methoxy-N-methylsulfonyl-5-nitroanilino)butanamide.

Molecular Properties

Compound NameN-[(1R)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]-4-(2-methoxy-N-methylsulfonyl-5-nitroanilino)butanamide
PubChem CID125083696
Molecular FormulaC23H29N3O6S
Molecular Weight475.57 g/mol
Exact Mass475.18
IUPAC NameN-[(1R)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]-4-(2-methoxy-N-methylsulfonyl-5-nitroanilino)butanamide
SMILESCOc1ccc([N+](=O)[O-])cc1N(CCCC(=O)N[C@H](C)c1ccc2c(c1)CCC2)S(C)(=O)=O
InChIInChI=1S/C23H29N3O6S/c1-16(18-10-9-17-6-4-7-19(17)14-18)24-23(27)8-5-13-25(33(3,30)31)21-15-20(26(28)29)11-12-22(21)32-2/h9-12,14-16H,4-8,13H2,1-3H3,(H,24,27)/t16-/m1/s1
InChIKeyNXJBNSGELLVRNQ-MRXNPFEDSA-N
XLogP3.52
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 53.52
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'}

Analyze N-[(1R)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]-4-(2-methoxy-N-methylsulfonyl-5-nitroanilino)butanamide 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

4-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]butanamide
CID 133190928
4-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[1-(2-methoxyphenyl)ethyl]butanamide
CID 133202122
4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(1R)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]butanamide
CID 125078061
(2R)-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]butanamide
CID 125084940
4-(4-methoxy-N-methylsulfonylanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]butanamide
CID 133190913
N-[(1R)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide
CID 125087258
2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[(1R)-1-(4-methoxyphenyl)ethyl]acetamide
CID 92686108
N-[1-(4-fluorophenyl)ethyl]-4-(2-methyl-N-methylsulfonyl-5-nitroanilino)butanamide
CID 132671348
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetamide
CID 133165116
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(2-methyl-N-methylsulfonyl-5-nitroanilino)butanamide
CID 133230564
4-(2,5-dichloro-N-methylsulfonylanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]butanamide
CID 133190655
2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-propan-2-ylacetamide
CID 5000921

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]-4-(2-methoxy-N-methylsulfonyl-5-nitroanilino)butanamide?
The IUPAC name of N-[(1R)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]-4-(2-methoxy-N-methylsulfonyl-5-nitroanilino)butanamide (CID 125083696) is N-[(1R)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]-4-(2-methoxy-N-methylsulfonyl-5-nitroanilino)butanamide.
What is the SMILES notation for N-[(1R)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]-4-(2-methoxy-N-methylsulfonyl-5-nitroanilino)butanamide?
The canonical SMILES for N-[(1R)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]-4-(2-methoxy-N-methylsulfonyl-5-nitroanilino)butanamide is COc1ccc([N+](=O)[O-])cc1N(CCCC(=O)N[C@H](C)c1ccc2c(c1)CCC2)S(C)(=O)=O.
What is the InChIKey of N-[(1R)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]-4-(2-methoxy-N-methylsulfonyl-5-nitroanilino)butanamide?
The InChIKey is NXJBNSGELLVRNQ-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H29N3O6S/c1-16(18-10-9-17-6-4-7-19(17)14-18)24-23(27)8-5-13-25(33(3,30)31)21-15-20(26(28)29)11-12-22(21)32-2/h9-12,14-16H,4-8,13H2,1-3H3,(H,24,27)/t16-/m1/s1.
What are the key properties of N-[(1R)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]-4-(2-methoxy-N-methylsulfonyl-5-nitroanilino)butanamide?
N-[(1R)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]-4-(2-methoxy-N-methylsulfonyl-5-nitroanilino)butanamide has a molecular weight of 475.57 g/mol, XLogP of 3.52, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]-4-(2-methoxy-N-methylsulfonyl-5-nitroanilino)butanamide is sourced from PubChem (CID 125083696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).