4-[[4-[2-(N-(2-nitrophenyl)sulfonyl-4-propan-2-ylanilino)ethyl]phenyl]methyl]piperazine-1-carboxylic acid

C29H34N4O6S — CID 67327545

IUPAC4-[[4-[2-(N-(2-nitrophenyl)sulfonyl-4-propan-2-ylanilino)ethyl]phenyl]methyl]piperazine-1-carboxylic acid
SMILESCC(C)c1ccc(N(CCc2ccc(CN3CCN(C(=O)O)CC3)cc2)S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C29H34N4O6S/c1-22(2)25-11-13-26(14-12-25)32(40(38,39)28-6-4-3-5-27(28)33(36)37)16-15-23-7-9-24(10-8-23)21-30-17-19-31(20-18-30)29(34)35/h3-14,22H,15-21H2,1-2H3,(H,34,35)
InChIKeyBYPGRFSWILRNET-UHFFFAOYSA-N
MW566.68 g/mol
LogP4.95
Rot. Bonds10

About 4-[[4-[2-(N-(2-nitrophenyl)sulfonyl-4-propan-2-ylanilino)ethyl]phenyl]methyl]piperazine-1-carboxylic acid

4-[[4-[2-(N-(2-nitrophenyl)sulfonyl-4-propan-2-ylanilino)ethyl]phenyl]methyl]piperazine-1-carboxylic acid (PubChem CID 67327545) has the molecular formula C29H34N4O6S and a molecular weight of 566.68 g/mol. Its IUPAC name is 4-[[4-[2-(N-(2-nitrophenyl)sulfonyl-4-propan-2-ylanilino)ethyl]phenyl]methyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[4-[2-(N-(2-nitrophenyl)sulfonyl-4-propan-2-ylanilino)ethyl]phenyl]methyl]piperazine-1-carboxylic acid
PubChem CID67327545
Molecular FormulaC29H34N4O6S
Molecular Weight566.68 g/mol
Exact Mass566.22
IUPAC Name4-[[4-[2-(N-(2-nitrophenyl)sulfonyl-4-propan-2-ylanilino)ethyl]phenyl]methyl]piperazine-1-carboxylic acid
SMILESCC(C)c1ccc(N(CCc2ccc(CN3CCN(C(=O)O)CC3)cc2)S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C29H34N4O6S/c1-22(2)25-11-13-26(14-12-25)32(40(38,39)28-6-4-3-5-27(28)33(36)37)16-15-23-7-9-24(10-8-23)21-30-17-19-31(20-18-30)29(34)35/h3-14,22H,15-21H2,1-2H3,(H,34,35)
InChIKeyBYPGRFSWILRNET-UHFFFAOYSA-N
XLogP4.95
TPSA124.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.68
LogP ≤ 54.95
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 4-[[4-[2-(N-(2-nitrophenyl)sulfonyl-4-propan-2-ylanilino)ethyl]phenyl]methyl]piperazine-1-carboxylic acid 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

3-(4-chloro-N-(2-nitrophenyl)sulfonylanilino)propanoic acid
CID 50890349
N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-(4-propan-2-ylphenyl)methanesulfonamide
CID 1135728
4-[[4-[2-(4-propan-2-ylanilino)ethyl]phenyl]methyl]piperazine-1-carboxylic acid
CID 70944767
3-(4-methyl-N-(2-nitrophenyl)sulfonylanilino)propanoic acid
CID 50889885
2-nitro-N-phenyl-N-propylbenzenesulfonamide
CID 167167551
N-(3-hydroxybutyl)-2-nitro-N-(2-phenylethyl)benzenesulfonamide
CID 11047095
N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-(4-nitrophenyl)benzenesulfonamide
CID 2899810
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(2-nitrophenyl)ethanone
CID 27799061
2,2-dimethyl-1-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propan-1-one
CID 110399044
N-[3-(4-benzoylpiperidin-1-yl)propyl]-2-nitro-N-phenylbenzenesulfonamide
CID 22026028
10-[[4-[(4,7,10-tricarboxy-1,4,7,10-tetrazacyclododec-1-yl)methyl]phenyl]methyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid
CID 101418290
1'-benzyl-8a-[[methyl-(2-nitrophenyl)sulfonylamino]methyl]-5-oxospiro[1,3,6,8-tetrahydroimidazo[1,2-a]pyrazine-2,4'-piperidine]-7-carboxylic acid
CID 69049066

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-(N-(2-nitrophenyl)sulfonyl-4-propan-2-ylanilino)ethyl]phenyl]methyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[[4-[2-(N-(2-nitrophenyl)sulfonyl-4-propan-2-ylanilino)ethyl]phenyl]methyl]piperazine-1-carboxylic acid (CID 67327545) is 4-[[4-[2-(N-(2-nitrophenyl)sulfonyl-4-propan-2-ylanilino)ethyl]phenyl]methyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[[4-[2-(N-(2-nitrophenyl)sulfonyl-4-propan-2-ylanilino)ethyl]phenyl]methyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[[4-[2-(N-(2-nitrophenyl)sulfonyl-4-propan-2-ylanilino)ethyl]phenyl]methyl]piperazine-1-carboxylic acid is CC(C)c1ccc(N(CCc2ccc(CN3CCN(C(=O)O)CC3)cc2)S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of 4-[[4-[2-(N-(2-nitrophenyl)sulfonyl-4-propan-2-ylanilino)ethyl]phenyl]methyl]piperazine-1-carboxylic acid?
The InChIKey is BYPGRFSWILRNET-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O6S/c1-22(2)25-11-13-26(14-12-25)32(40(38,39)28-6-4-3-5-27(28)33(36)37)16-15-23-7-9-24(10-8-23)21-30-17-19-31(20-18-30)29(34)35/h3-14,22H,15-21H2,1-2H3,(H,34,35).
What are the key properties of 4-[[4-[2-(N-(2-nitrophenyl)sulfonyl-4-propan-2-ylanilino)ethyl]phenyl]methyl]piperazine-1-carboxylic acid?
4-[[4-[2-(N-(2-nitrophenyl)sulfonyl-4-propan-2-ylanilino)ethyl]phenyl]methyl]piperazine-1-carboxylic acid has a molecular weight of 566.68 g/mol, XLogP of 4.95, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-(N-(2-nitrophenyl)sulfonyl-4-propan-2-ylanilino)ethyl]phenyl]methyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 67327545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).