(3S)-3-[2-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitroanilino]ethyl]-1,3-dihydroindol-2-one

C23H28N4O5S — CID 30961571

IUPAC(3S)-3-[2-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitroanilino]ethyl]-1,3-dihydroindol-2-one
SMILESC[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(NCC[C@@H]3C(=O)Nc4ccccc43)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C23H28N4O5S/c1-15-11-16(2)14-26(13-15)33(31,32)17-7-8-21(22(12-17)27(29)30)24-10-9-19-18-5-3-4-6-20(18)25-23(19)28/h3-8,12,15-16,19,24H,9-11,13-14H2,1-2H3,(H,25,28)/t15-,16+,19-/m0/s1
InChIKeyZROUUZNJWDPZTO-FCEWJHQRSA-N
MW472.57 g/mol
LogP3.80
Rot. Bonds7

About (3S)-3-[2-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitroanilino]ethyl]-1,3-dihydroindol-2-one

(3S)-3-[2-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitroanilino]ethyl]-1,3-dihydroindol-2-one (PubChem CID 30961571) has the molecular formula C23H28N4O5S and a molecular weight of 472.57 g/mol. Its IUPAC name is (3S)-3-[2-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitroanilino]ethyl]-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name(3S)-3-[2-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitroanilino]ethyl]-1,3-dihydroindol-2-one
PubChem CID30961571
Molecular FormulaC23H28N4O5S
Molecular Weight472.57 g/mol
Exact Mass472.18
IUPAC Name(3S)-3-[2-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitroanilino]ethyl]-1,3-dihydroindol-2-one
SMILESC[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(NCC[C@@H]3C(=O)Nc4ccccc43)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C23H28N4O5S/c1-15-11-16(2)14-26(13-15)33(31,32)17-7-8-21(22(12-17)27(29)30)24-10-9-19-18-5-3-4-6-20(18)25-23(19)28/h3-8,12,15-16,19,24H,9-11,13-14H2,1-2H3,(H,25,28)/t15-,16+,19-/m0/s1
InChIKeyZROUUZNJWDPZTO-FCEWJHQRSA-N
XLogP3.80
TPSA121.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.57
LogP ≤ 53.80
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-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitrophenyl]-N',N'-dimethylethane-1,2-diamine
CID 9280789
(3S)-3-[2-(4-fluoro-2-nitroanilino)ethyl]-1,3-dihydroindol-2-one
CID 51514225
4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-methyl-2-nitroaniline
CID 9280658
4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(2-imidazo[1,2-a]pyridin-2-ylethyl)-2-nitroaniline
CID 31257263
4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(2-imidazo[1,2-a]pyridin-2-ylethyl)-2-nitroaniline
CID 31257261
4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitro-N-(thiophen-2-ylmethyl)aniline
CID 9111891
4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[(1S)-1-(furan-2-yl)ethyl]-2-nitroaniline
CID 9026431
2-[3-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitroanilino]propyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 51957189
4-[2-[4-[(3S)-3-methylpiperidin-1-yl]sulfonyl-2-nitroanilino]ethyl]phenol
CID 51965559
1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-(2-nitroanilino)ethanone
CID 110824871
N'-[4-[(3S)-3-methylpiperidin-1-yl]sulfonyl-2-nitrophenyl]-N-pyridin-4-ylpropane-1,3-diamine
CID 95765715
(2S)-1-[4-[(3S)-3-methylpiperidin-1-yl]sulfonyl-2-nitroanilino]propan-2-ol
CID 98750820

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitroanilino]ethyl]-1,3-dihydroindol-2-one?
The IUPAC name of (3S)-3-[2-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitroanilino]ethyl]-1,3-dihydroindol-2-one (CID 30961571) is (3S)-3-[2-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitroanilino]ethyl]-1,3-dihydroindol-2-one.
What is the SMILES notation for (3S)-3-[2-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitroanilino]ethyl]-1,3-dihydroindol-2-one?
The canonical SMILES for (3S)-3-[2-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitroanilino]ethyl]-1,3-dihydroindol-2-one is C[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(NCC[C@@H]3C(=O)Nc4ccccc43)c([N+](=O)[O-])c2)C1.
What is the InChIKey of (3S)-3-[2-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitroanilino]ethyl]-1,3-dihydroindol-2-one?
The InChIKey is ZROUUZNJWDPZTO-FCEWJHQRSA-N. The full InChI is InChI=1S/C23H28N4O5S/c1-15-11-16(2)14-26(13-15)33(31,32)17-7-8-21(22(12-17)27(29)30)24-10-9-19-18-5-3-4-6-20(18)25-23(19)28/h3-8,12,15-16,19,24H,9-11,13-14H2,1-2H3,(H,25,28)/t15-,16+,19-/m0/s1.
What are the key properties of (3S)-3-[2-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitroanilino]ethyl]-1,3-dihydroindol-2-one?
(3S)-3-[2-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitroanilino]ethyl]-1,3-dihydroindol-2-one has a molecular weight of 472.57 g/mol, XLogP of 3.80, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitroanilino]ethyl]-1,3-dihydroindol-2-one is sourced from PubChem (CID 30961571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).