N-[(2R)-1-methoxypropan-2-yl]-3-nitro-4-(4-pyrrolidin-1-ylanilino)benzenesulfonamide

C20H26N4O5S — CID 26452884

IUPACN-[(2R)-1-methoxypropan-2-yl]-3-nitro-4-(4-pyrrolidin-1-ylanilino)benzenesulfonamide
SMILESCOC[C@@H](C)NS(=O)(=O)c1ccc(Nc2ccc(N3CCCC3)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H26N4O5S/c1-15(14-29-2)22-30(27,28)18-9-10-19(20(13-18)24(25)26)21-16-5-7-17(8-6-16)23-11-3-4-12-23/h5-10,13,15,21-22H,3-4,11-12,14H2,1-2H3/t15-/m1/s1
InChIKeyVWTKURZAQWHRID-OAHLLOKOSA-N
MW434.52 g/mol
LogP3.25
Rot. Bonds9

About N-[(2R)-1-methoxypropan-2-yl]-3-nitro-4-(4-pyrrolidin-1-ylanilino)benzenesulfonamide

N-[(2R)-1-methoxypropan-2-yl]-3-nitro-4-(4-pyrrolidin-1-ylanilino)benzenesulfonamide (PubChem CID 26452884) has the molecular formula C20H26N4O5S and a molecular weight of 434.52 g/mol. Its IUPAC name is N-[(2R)-1-methoxypropan-2-yl]-3-nitro-4-(4-pyrrolidin-1-ylanilino)benzenesulfonamide.

Molecular Properties

Compound NameN-[(2R)-1-methoxypropan-2-yl]-3-nitro-4-(4-pyrrolidin-1-ylanilino)benzenesulfonamide
PubChem CID26452884
Molecular FormulaC20H26N4O5S
Molecular Weight434.52 g/mol
Exact Mass434.16
IUPAC NameN-[(2R)-1-methoxypropan-2-yl]-3-nitro-4-(4-pyrrolidin-1-ylanilino)benzenesulfonamide
SMILESCOC[C@@H](C)NS(=O)(=O)c1ccc(Nc2ccc(N3CCCC3)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H26N4O5S/c1-15(14-29-2)22-30(27,28)18-9-10-19(20(13-18)24(25)26)21-16-5-7-17(8-6-16)23-11-3-4-12-23/h5-10,13,15,21-22H,3-4,11-12,14H2,1-2H3/t15-/m1/s1
InChIKeyVWTKURZAQWHRID-OAHLLOKOSA-N
XLogP3.25
TPSA113.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(2R)-1-methoxypropan-2-yl]-3-nitro-4-(4-pyrrolidin-1-ylanilino)benzenesulfonamide 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

N-[(2R)-1-methoxypropan-2-yl]-3-nitro-4-piperidin-1-ylbenzenesulfonamide
CID 9186041
N-(4-morpholin-4-ylphenyl)-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
CID 4789989
3-hydrazinyl-N-(1-methoxypropan-2-yl)-4-nitrobenzenesulfonamide
CID 82854516
4-[(4-methoxyphenyl)methylamino]-N-[(2S)-1-methoxypropan-2-yl]-3-nitrobenzenesulfonamide
CID 9282068
4-hydrazinyl-N-(4-methoxybutan-2-yl)-3-nitrobenzenesulfonamide
CID 64605293
4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-[(2R)-1-methoxypropan-2-yl]-3-nitrobenzenesulfonamide
CID 26451919
4-[(2,4-dichlorophenyl)methylamino]-N-[(2R)-1-methoxypropan-2-yl]-3-nitrobenzenesulfonamide
CID 41100734
N-[(2S)-1-methoxypropan-2-yl]-3-nitro-4-phenylsulfanylbenzenesulfonamide
CID 9279167
N-butan-2-yl-4-hydrazinyl-3-nitrobenzenesulfonamide
CID 43142187
N-methyl-3-nitro-4-[(6-pyrrolidin-1-yl-3-pyridinyl)amino]benzenesulfonamide
CID 25326340
4-(4-chlorophenyl)sulfanyl-N-[(2R)-1-methoxypropan-2-yl]-3-nitrobenzenesulfonamide
CID 9213087
3-chloro-N-[(2R)-1-methoxypropan-2-yl]-4-methyl-5-nitrobenzenesulfonamide
CID 8777981

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-methoxypropan-2-yl]-3-nitro-4-(4-pyrrolidin-1-ylanilino)benzenesulfonamide?
The IUPAC name of N-[(2R)-1-methoxypropan-2-yl]-3-nitro-4-(4-pyrrolidin-1-ylanilino)benzenesulfonamide (CID 26452884) is N-[(2R)-1-methoxypropan-2-yl]-3-nitro-4-(4-pyrrolidin-1-ylanilino)benzenesulfonamide.
What is the SMILES notation for N-[(2R)-1-methoxypropan-2-yl]-3-nitro-4-(4-pyrrolidin-1-ylanilino)benzenesulfonamide?
The canonical SMILES for N-[(2R)-1-methoxypropan-2-yl]-3-nitro-4-(4-pyrrolidin-1-ylanilino)benzenesulfonamide is COC[C@@H](C)NS(=O)(=O)c1ccc(Nc2ccc(N3CCCC3)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[(2R)-1-methoxypropan-2-yl]-3-nitro-4-(4-pyrrolidin-1-ylanilino)benzenesulfonamide?
The InChIKey is VWTKURZAQWHRID-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H26N4O5S/c1-15(14-29-2)22-30(27,28)18-9-10-19(20(13-18)24(25)26)21-16-5-7-17(8-6-16)23-11-3-4-12-23/h5-10,13,15,21-22H,3-4,11-12,14H2,1-2H3/t15-/m1/s1.
What are the key properties of N-[(2R)-1-methoxypropan-2-yl]-3-nitro-4-(4-pyrrolidin-1-ylanilino)benzenesulfonamide?
N-[(2R)-1-methoxypropan-2-yl]-3-nitro-4-(4-pyrrolidin-1-ylanilino)benzenesulfonamide has a molecular weight of 434.52 g/mol, XLogP of 3.25, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-methoxypropan-2-yl]-3-nitro-4-(4-pyrrolidin-1-ylanilino)benzenesulfonamide is sourced from PubChem (CID 26452884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).