N-(1-methylpiperidin-4-yl)-2-(N-methylsulfonyl-3-nitroanilino)butanamide

C17H26N4O5S — CID 132660781

IUPACN-(1-methylpiperidin-4-yl)-2-(N-methylsulfonyl-3-nitroanilino)butanamide
SMILESCCC(C(=O)NC1CCN(C)CC1)N(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O
InChIInChI=1S/C17H26N4O5S/c1-4-16(17(22)18-13-8-10-19(2)11-9-13)20(27(3,25)26)14-6-5-7-15(12-14)21(23)24/h5-7,12-13,16H,4,8-11H2,1-3H3,(H,18,22)
InChIKeyRBMRSMMUDPWGTC-UHFFFAOYSA-N
MW398.49 g/mol
LogP1.35
Rot. Bonds7

About N-(1-methylpiperidin-4-yl)-2-(N-methylsulfonyl-3-nitroanilino)butanamide

N-(1-methylpiperidin-4-yl)-2-(N-methylsulfonyl-3-nitroanilino)butanamide (PubChem CID 132660781) has the molecular formula C17H26N4O5S and a molecular weight of 398.49 g/mol. Its IUPAC name is N-(1-methylpiperidin-4-yl)-2-(N-methylsulfonyl-3-nitroanilino)butanamide.

Molecular Properties

Compound NameN-(1-methylpiperidin-4-yl)-2-(N-methylsulfonyl-3-nitroanilino)butanamide
PubChem CID132660781
Molecular FormulaC17H26N4O5S
Molecular Weight398.49 g/mol
Exact Mass398.16
IUPAC NameN-(1-methylpiperidin-4-yl)-2-(N-methylsulfonyl-3-nitroanilino)butanamide
SMILESCCC(C(=O)NC1CCN(C)CC1)N(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O
InChIInChI=1S/C17H26N4O5S/c1-4-16(17(22)18-13-8-10-19(2)11-9-13)20(27(3,25)26)14-6-5-7-15(12-14)21(23)24/h5-7,12-13,16H,4,8-11H2,1-3H3,(H,18,22)
InChIKeyRBMRSMMUDPWGTC-UHFFFAOYSA-N
XLogP1.35
TPSA112.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 51.35
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'}

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Related Compounds

(2S)-2-(N-methylsulfonyl-3-nitroanilino)-N-(4-piperidin-1-ylphenyl)butanamide
CID 100515707
N-(2-ethylphenyl)-2-(N-methylsulfonyl-3-nitroanilino)butanamide
CID 132662566
N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-(N-methylsulfonyl-3-nitroanilino)butanamide
CID 133160364
2-(N-methylsulfonyl-3-nitroanilino)-N-(4-propan-2-ylphenyl)butanamide
CID 132666081
N-(3-chlorophenyl)-2-(N-methylsulfonyl-3-nitroanilino)butanamide
CID 132664002
N-[(4-fluorophenyl)methyl]-2-(N-methylsulfonyl-3-nitroanilino)butanamide
CID 132663488
N-(2-methyl-3-nitrophenyl)-2-(N-methylsulfonyl-3-nitroanilino)butanamide
CID 132670706
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(N-methylsulfonyl-3-nitroanilino)butanamide
CID 132670494
(2S)-N-[[4-(diethylamino)phenyl]methyl]-2-(N-methylsulfonyl-3-nitroanilino)butanamide
CID 100622519
(2S)-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-2-(N-methylsulfonyl-3-nitroanilino)butanamide
CID 125042774
N-(4-chloro-2-methylphenyl)-2-(N-methylsulfonyl-3-nitroanilino)butanamide
CID 132667814
N-cyclopentyl-2-[(3-methylphenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]butanamide
CID 132623766

Frequently Asked Questions

What is the IUPAC name of N-(1-methylpiperidin-4-yl)-2-(N-methylsulfonyl-3-nitroanilino)butanamide?
The IUPAC name of N-(1-methylpiperidin-4-yl)-2-(N-methylsulfonyl-3-nitroanilino)butanamide (CID 132660781) is N-(1-methylpiperidin-4-yl)-2-(N-methylsulfonyl-3-nitroanilino)butanamide.
What is the SMILES notation for N-(1-methylpiperidin-4-yl)-2-(N-methylsulfonyl-3-nitroanilino)butanamide?
The canonical SMILES for N-(1-methylpiperidin-4-yl)-2-(N-methylsulfonyl-3-nitroanilino)butanamide is CCC(C(=O)NC1CCN(C)CC1)N(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O.
What is the InChIKey of N-(1-methylpiperidin-4-yl)-2-(N-methylsulfonyl-3-nitroanilino)butanamide?
The InChIKey is RBMRSMMUDPWGTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O5S/c1-4-16(17(22)18-13-8-10-19(2)11-9-13)20(27(3,25)26)14-6-5-7-15(12-14)21(23)24/h5-7,12-13,16H,4,8-11H2,1-3H3,(H,18,22).
What are the key properties of N-(1-methylpiperidin-4-yl)-2-(N-methylsulfonyl-3-nitroanilino)butanamide?
N-(1-methylpiperidin-4-yl)-2-(N-methylsulfonyl-3-nitroanilino)butanamide has a molecular weight of 398.49 g/mol, XLogP of 1.35, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methylpiperidin-4-yl)-2-(N-methylsulfonyl-3-nitroanilino)butanamide is sourced from PubChem (CID 132660781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).