N-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-3-methyl-4-nitrobenzamide

C21H25N3O5S — CID 41071027

IUPACN-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-3-methyl-4-nitrobenzamide
SMILESCc1cc(C(=O)Nc2ccc(S(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)cc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C21H25N3O5S/c1-14-10-15(2)13-23(12-14)30(28,29)19-7-5-18(6-8-19)22-21(25)17-4-9-20(24(26)27)16(3)11-17/h4-9,11,14-15H,10,12-13H2,1-3H3,(H,22,25)/t14-,15-/m0/s1
InChIKeyUSRISUWYIQAEQT-GJZGRUSLSA-N
MW431.51 g/mol
LogP3.82
Rot. Bonds5

About N-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-3-methyl-4-nitrobenzamide

N-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-3-methyl-4-nitrobenzamide (PubChem CID 41071027) has the molecular formula C21H25N3O5S and a molecular weight of 431.51 g/mol. Its IUPAC name is N-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-3-methyl-4-nitrobenzamide.

Molecular Properties

Compound NameN-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-3-methyl-4-nitrobenzamide
PubChem CID41071027
Molecular FormulaC21H25N3O5S
Molecular Weight431.51 g/mol
Exact Mass431.15
IUPAC NameN-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-3-methyl-4-nitrobenzamide
SMILESCc1cc(C(=O)Nc2ccc(S(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)cc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C21H25N3O5S/c1-14-10-15(2)13-23(12-14)30(28,29)19-7-5-18(6-8-19)22-21(25)17-4-9-20(24(26)27)16(3)11-17/h4-9,11,14-15H,10,12-13H2,1-3H3,(H,22,25)/t14-,15-/m0/s1
InChIKeyUSRISUWYIQAEQT-GJZGRUSLSA-N
XLogP3.82
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 53.82
H-Bond Donors ≤ 51
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

N-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-4-methoxy-3-nitrobenzamide
CID 41080620
4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(4-fluorophenyl)benzamide
CID 2634767
4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(4-fluorophenyl)benzamide
CID 4113027
4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-phenylbenzamide
CID 4246673
4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(3-methylphenyl)benzamide
CID 8713922
4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(3-methylphenyl)benzamide
CID 8713920
3-methyl-N-[4-(3-methylpyrrolidin-1-yl)phenyl]-4-nitrobenzamide
CID 56559110
N-(4-cyanophenyl)-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide
CID 18266563
N-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-2,5-dimethylthiophene-3-carboxamide
CID 9394724
N-(2,4-dimethylphenyl)-4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzamide
CID 7788396
N-[4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]furan-3-carboxamide
CID 46647395
3-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(3-nitrophenyl)benzamide
CID 55347661

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-3-methyl-4-nitrobenzamide?
The IUPAC name of N-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-3-methyl-4-nitrobenzamide (CID 41071027) is N-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-3-methyl-4-nitrobenzamide.
What is the SMILES notation for N-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-3-methyl-4-nitrobenzamide?
The canonical SMILES for N-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-3-methyl-4-nitrobenzamide is Cc1cc(C(=O)Nc2ccc(S(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)cc2)ccc1[N+](=O)[O-].
What is the InChIKey of N-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-3-methyl-4-nitrobenzamide?
The InChIKey is USRISUWYIQAEQT-GJZGRUSLSA-N. The full InChI is InChI=1S/C21H25N3O5S/c1-14-10-15(2)13-23(12-14)30(28,29)19-7-5-18(6-8-19)22-21(25)17-4-9-20(24(26)27)16(3)11-17/h4-9,11,14-15H,10,12-13H2,1-3H3,(H,22,25)/t14-,15-/m0/s1.
What are the key properties of N-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-3-methyl-4-nitrobenzamide?
N-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-3-methyl-4-nitrobenzamide has a molecular weight of 431.51 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-3-methyl-4-nitrobenzamide is sourced from PubChem (CID 41071027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).