3-methyl-N-[4-(2-nitro-4-pyrrolidin-1-ylsulfonylanilino)phenyl]butanamide

C21H26N4O5S — CID 24661955

IUPAC3-methyl-N-[4-(2-nitro-4-pyrrolidin-1-ylsulfonylanilino)phenyl]butanamide
SMILESCC(C)CC(=O)Nc1ccc(Nc2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C21H26N4O5S/c1-15(2)13-21(26)23-17-7-5-16(6-8-17)22-19-10-9-18(14-20(19)25(27)28)31(29,30)24-11-3-4-12-24/h5-10,14-15,22H,3-4,11-13H2,1-2H3,(H,23,26)
InChIKeyRXLKDJSODRJONZ-UHFFFAOYSA-N
MW446.53 g/mol
LogP4.11
Rot. Bonds8

About 3-methyl-N-[4-(2-nitro-4-pyrrolidin-1-ylsulfonylanilino)phenyl]butanamide

3-methyl-N-[4-(2-nitro-4-pyrrolidin-1-ylsulfonylanilino)phenyl]butanamide (PubChem CID 24661955) has the molecular formula C21H26N4O5S and a molecular weight of 446.53 g/mol. Its IUPAC name is 3-methyl-N-[4-(2-nitro-4-pyrrolidin-1-ylsulfonylanilino)phenyl]butanamide.

Molecular Properties

Compound Name3-methyl-N-[4-(2-nitro-4-pyrrolidin-1-ylsulfonylanilino)phenyl]butanamide
PubChem CID24661955
Molecular FormulaC21H26N4O5S
Molecular Weight446.53 g/mol
Exact Mass446.16
IUPAC Name3-methyl-N-[4-(2-nitro-4-pyrrolidin-1-ylsulfonylanilino)phenyl]butanamide
SMILESCC(C)CC(=O)Nc1ccc(Nc2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C21H26N4O5S/c1-15(2)13-21(26)23-17-7-5-16(6-8-17)22-19-10-9-18(14-20(19)25(27)28)31(29,30)24-11-3-4-12-24/h5-10,14-15,22H,3-4,11-13H2,1-2H3,(H,23,26)
InChIKeyRXLKDJSODRJONZ-UHFFFAOYSA-N
XLogP4.11
TPSA121.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 54.11
H-Bond Donors ≤ 52
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'}

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Related Compounds

N-[4-(2,4-dinitroanilino)phenyl]-3-methylbutanamide
CID 17194005
2-[4-(2-nitro-4-piperidin-1-ylsulfonylanilino)phenyl]acetamide
CID 46405187
N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)acetamide
CID 14226695
N-(2-methylpropyl)-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 9281950
N-(4-morpholin-4-ylphenyl)-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
CID 4789989
4-methyl-2-(2-nitro-4-piperidin-1-ylsulfonylanilino)pentanoic acid
CID 122062681
N-[(Z)-5-methylhexan-2-ylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
CID 6251475
3,4,5-trimethoxy-N-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)aniline
CID 18777948
N-ethyl-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 3648122
3-methyl-N-(2-piperidin-1-yl-5-piperidin-1-ylsulfonylphenyl)butanamide
CID 52891957
4-(4-acetamidoanilino)-3-nitrobenzenesulfonic acid
CID 23470647
4-(azepan-1-ylsulfonyl)-N-(1-methylsulfanylpropan-2-yl)-2-nitroaniline
CID 133311861

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[4-(2-nitro-4-pyrrolidin-1-ylsulfonylanilino)phenyl]butanamide?
The IUPAC name of 3-methyl-N-[4-(2-nitro-4-pyrrolidin-1-ylsulfonylanilino)phenyl]butanamide (CID 24661955) is 3-methyl-N-[4-(2-nitro-4-pyrrolidin-1-ylsulfonylanilino)phenyl]butanamide.
What is the SMILES notation for 3-methyl-N-[4-(2-nitro-4-pyrrolidin-1-ylsulfonylanilino)phenyl]butanamide?
The canonical SMILES for 3-methyl-N-[4-(2-nitro-4-pyrrolidin-1-ylsulfonylanilino)phenyl]butanamide is CC(C)CC(=O)Nc1ccc(Nc2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 3-methyl-N-[4-(2-nitro-4-pyrrolidin-1-ylsulfonylanilino)phenyl]butanamide?
The InChIKey is RXLKDJSODRJONZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O5S/c1-15(2)13-21(26)23-17-7-5-16(6-8-17)22-19-10-9-18(14-20(19)25(27)28)31(29,30)24-11-3-4-12-24/h5-10,14-15,22H,3-4,11-13H2,1-2H3,(H,23,26).
What are the key properties of 3-methyl-N-[4-(2-nitro-4-pyrrolidin-1-ylsulfonylanilino)phenyl]butanamide?
3-methyl-N-[4-(2-nitro-4-pyrrolidin-1-ylsulfonylanilino)phenyl]butanamide has a molecular weight of 446.53 g/mol, XLogP of 4.11, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[4-(2-nitro-4-pyrrolidin-1-ylsulfonylanilino)phenyl]butanamide is sourced from PubChem (CID 24661955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).