(2R)-3-methyl-2-[4-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2-nitroanilino]butanamide

C17H26N4O5S — CID 98793608

IUPAC(2R)-3-methyl-2-[4-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2-nitroanilino]butanamide
SMILESCC(C)[C@@H](Nc1ccc(S(=O)(=O)N2CCC[C@@H](C)C2)cc1[N+](=O)[O-])C(N)=O
InChIInChI=1S/C17H26N4O5S/c1-11(2)16(17(18)22)19-14-7-6-13(9-15(14)21(23)24)27(25,26)20-8-4-5-12(3)10-20/h6-7,9,11-12,16,19H,4-5,8,10H2,1-3H3,(H2,18,22)/t12-,16-/m1/s1
InChIKeyXDKPHLIEISNMSC-MLGOLLRUSA-N
MW398.49 g/mol
LogP1.94
Rot. Bonds7

About (2R)-3-methyl-2-[4-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2-nitroanilino]butanamide

(2R)-3-methyl-2-[4-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2-nitroanilino]butanamide (PubChem CID 98793608) has the molecular formula C17H26N4O5S and a molecular weight of 398.49 g/mol. Its IUPAC name is (2R)-3-methyl-2-[4-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2-nitroanilino]butanamide.

Molecular Properties

Compound Name(2R)-3-methyl-2-[4-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2-nitroanilino]butanamide
PubChem CID98793608
Molecular FormulaC17H26N4O5S
Molecular Weight398.49 g/mol
Exact Mass398.16
IUPAC Name(2R)-3-methyl-2-[4-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2-nitroanilino]butanamide
SMILESCC(C)[C@@H](Nc1ccc(S(=O)(=O)N2CCC[C@@H](C)C2)cc1[N+](=O)[O-])C(N)=O
InChIInChI=1S/C17H26N4O5S/c1-11(2)16(17(18)22)19-14-7-6-13(9-15(14)21(23)24)27(25,26)20-8-4-5-12(3)10-20/h6-7,9,11-12,16,19H,4-5,8,10H2,1-3H3,(H2,18,22)/t12-,16-/m1/s1
InChIKeyXDKPHLIEISNMSC-MLGOLLRUSA-N
XLogP1.94
TPSA135.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 51.94
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

(2S)-1-[4-[(3S)-3-methylpiperidin-1-yl]sulfonyl-2-nitroanilino]propan-2-ol
CID 98750820
1-[4-(3-methylpiperidin-1-yl)sulfonyl-2-nitroanilino]propan-2-ol
CID 42999262
4-[(3S)-3-methylpiperidin-1-yl]sulfonyl-2-nitro-N-[(1S)-1-thiophen-2-ylethyl]aniline
CID 9109339
3-[4-(3-methylpiperidin-1-yl)sulfonyl-2-nitroanilino]piperidin-2-one
CID 51128464
3-methyl-1-(4-methyl-3-nitrophenyl)sulfonylpiperidine
CID 3325668
1-(4-chloro-3-nitrophenyl)sulfonyl-3-methylpiperidine
CID 2842403
1-(3-fluoro-4-nitrophenyl)sulfonyl-3-methylpiperidine
CID 82840446
4-[2-[4-[(3S)-3-methylpiperidin-1-yl]sulfonyl-2-nitroanilino]ethyl]phenol
CID 51965559
N-[(1S)-1-cyclopropylethyl]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
CID 9026150
N-[(1R)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]-4-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2-nitroaniline
CID 98478551
N-[(4-methoxyphenyl)methyl]-4-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2-nitroaniline
CID 9282061
(3S)-1-[4-(2-methoxyphenoxy)-3-nitrophenyl]sulfonyl-3-methylpiperidine
CID 9279296

Frequently Asked Questions

What is the IUPAC name of (2R)-3-methyl-2-[4-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2-nitroanilino]butanamide?
The IUPAC name of (2R)-3-methyl-2-[4-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2-nitroanilino]butanamide (CID 98793608) is (2R)-3-methyl-2-[4-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2-nitroanilino]butanamide.
What is the SMILES notation for (2R)-3-methyl-2-[4-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2-nitroanilino]butanamide?
The canonical SMILES for (2R)-3-methyl-2-[4-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2-nitroanilino]butanamide is CC(C)[C@@H](Nc1ccc(S(=O)(=O)N2CCC[C@@H](C)C2)cc1[N+](=O)[O-])C(N)=O.
What is the InChIKey of (2R)-3-methyl-2-[4-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2-nitroanilino]butanamide?
The InChIKey is XDKPHLIEISNMSC-MLGOLLRUSA-N. The full InChI is InChI=1S/C17H26N4O5S/c1-11(2)16(17(18)22)19-14-7-6-13(9-15(14)21(23)24)27(25,26)20-8-4-5-12(3)10-20/h6-7,9,11-12,16,19H,4-5,8,10H2,1-3H3,(H2,18,22)/t12-,16-/m1/s1.
What are the key properties of (2R)-3-methyl-2-[4-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2-nitroanilino]butanamide?
(2R)-3-methyl-2-[4-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2-nitroanilino]butanamide has a molecular weight of 398.49 g/mol, XLogP of 1.94, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-methyl-2-[4-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2-nitroanilino]butanamide is sourced from PubChem (CID 98793608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).