3-methyl-N-naphthalen-1-yl-2-[(2-nitrophenyl)sulfonylamino]butanamide

C21H21N3O5S — CID 2891907

IUPAC3-methyl-N-naphthalen-1-yl-2-[(2-nitrophenyl)sulfonylamino]butanamide
SMILESCC(C)C(NS(=O)(=O)c1ccccc1[N+](=O)[O-])C(=O)Nc1cccc2ccccc12
InChIInChI=1S/C21H21N3O5S/c1-14(2)20(23-30(28,29)19-13-6-5-12-18(19)24(26)27)21(25)22-17-11-7-9-15-8-3-4-10-16(15)17/h3-14,20,23H,1-2H3,(H,22,25)
InChIKeyKMCQVGWWCMYYRZ-UHFFFAOYSA-N
MW427.48 g/mol
LogP3.69
Rot. Bonds7

About 3-methyl-N-naphthalen-1-yl-2-[(2-nitrophenyl)sulfonylamino]butanamide

3-methyl-N-naphthalen-1-yl-2-[(2-nitrophenyl)sulfonylamino]butanamide (PubChem CID 2891907) has the molecular formula C21H21N3O5S and a molecular weight of 427.48 g/mol. Its IUPAC name is 3-methyl-N-naphthalen-1-yl-2-[(2-nitrophenyl)sulfonylamino]butanamide.

Molecular Properties

Compound Name3-methyl-N-naphthalen-1-yl-2-[(2-nitrophenyl)sulfonylamino]butanamide
PubChem CID2891907
Molecular FormulaC21H21N3O5S
Molecular Weight427.48 g/mol
Exact Mass427.12
IUPAC Name3-methyl-N-naphthalen-1-yl-2-[(2-nitrophenyl)sulfonylamino]butanamide
SMILESCC(C)C(NS(=O)(=O)c1ccccc1[N+](=O)[O-])C(=O)Nc1cccc2ccccc12
InChIInChI=1S/C21H21N3O5S/c1-14(2)20(23-30(28,29)19-13-6-5-12-18(19)24(26)27)21(25)22-17-11-7-9-15-8-3-4-10-16(15)17/h3-14,20,23H,1-2H3,(H,22,25)
InChIKeyKMCQVGWWCMYYRZ-UHFFFAOYSA-N
XLogP3.69
TPSA118.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

3-methyl-N-(3-nitrophenyl)-2-[(2-nitrophenyl)sulfonylamino]butanamide
CID 25046640
2-fluoro-N-[(2S)-3-methyl-1-[2-(2-nitrophenyl)hydrazinyl]-1-oxobutan-2-yl]benzenesulfonamide
CID 55937443
N-naphthalen-1-yl-2-nitrobenzenesulfonamide
CID 681787
2-nitro-N-[(2R,3R)-3-[(2-nitrophenyl)sulfonylamino]-4-oxohexan-2-yl]benzenesulfonamide
CID 177433554
(2S)-2-[(2-nitrophenyl)sulfonylamino]propanoic acid
CID 767456
(2R)-2-[(2-nitrophenyl)sulfonylamino]propanoic acid
CID 767454
2-[(2-nitrophenyl)sulfonylamino]propanoic acid
CID 4668880
(2R)-2-[(2-nitrophenyl)sulfonylamino]-N-phenylpropanamide
CID 95321208
(2S)-N-hydroxy-2-[naphthalen-1-ylcarbamoyl-[(2-nitrophenyl)methyl]amino]propanamide
CID 11732290
(2R)-2-[(4-chlorophenyl)sulfonylamino]-N-naphthalen-1-ylpropanamide
CID 1295084
(2S)-2-(carbamoylamino)-3-methyl-N-[2-(2-nitroanilino)ethyl]butanamide
CID 9278465
2-[4-(diethylsulfamoyl)-2-nitrophenoxy]-N-naphthalen-1-ylpropanamide
CID 4819372

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-naphthalen-1-yl-2-[(2-nitrophenyl)sulfonylamino]butanamide?
The IUPAC name of 3-methyl-N-naphthalen-1-yl-2-[(2-nitrophenyl)sulfonylamino]butanamide (CID 2891907) is 3-methyl-N-naphthalen-1-yl-2-[(2-nitrophenyl)sulfonylamino]butanamide.
What is the SMILES notation for 3-methyl-N-naphthalen-1-yl-2-[(2-nitrophenyl)sulfonylamino]butanamide?
The canonical SMILES for 3-methyl-N-naphthalen-1-yl-2-[(2-nitrophenyl)sulfonylamino]butanamide is CC(C)C(NS(=O)(=O)c1ccccc1[N+](=O)[O-])C(=O)Nc1cccc2ccccc12.
What is the InChIKey of 3-methyl-N-naphthalen-1-yl-2-[(2-nitrophenyl)sulfonylamino]butanamide?
The InChIKey is KMCQVGWWCMYYRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5S/c1-14(2)20(23-30(28,29)19-13-6-5-12-18(19)24(26)27)21(25)22-17-11-7-9-15-8-3-4-10-16(15)17/h3-14,20,23H,1-2H3,(H,22,25).
What are the key properties of 3-methyl-N-naphthalen-1-yl-2-[(2-nitrophenyl)sulfonylamino]butanamide?
3-methyl-N-naphthalen-1-yl-2-[(2-nitrophenyl)sulfonylamino]butanamide has a molecular weight of 427.48 g/mol, XLogP of 3.69, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-naphthalen-1-yl-2-[(2-nitrophenyl)sulfonylamino]butanamide is sourced from PubChem (CID 2891907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).