4-(1'-cyanospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-N-(2-hydroxyethyl)benzenesulfonamide;molecular hydrogen

C25H28N4O5S — CID 161165597

IUPAC4-(1'-cyanospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-N-(2-hydroxyethyl)benzenesulfonamide;molecular hydrogen
SMILESN#Cc1ccc2n1-c1ccccc1OC21CCN(C(=O)c2ccc(S(=O)(=O)NCCO)cc2)CC1.[H][H].[H][H]
InChIInChI=1S/C25H24N4O5S.2H2/c26-17-19-7-10-23-25(34-22-4-2-1-3-21(22)29(19)23)11-14-28(15-12-25)24(31)18-5-8-20(9-6-18)35(32,33)27-13-16-30;;/h1-10,27,30H,11-16H2;2*1H
InChIKeyUQMLNVFZHBOOLR-UHFFFAOYSA-N
MW496.59 g/mol
LogP2.64
Rot. Bonds5

About 4-(1'-cyanospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-N-(2-hydroxyethyl)benzenesulfonamide;molecular hydrogen

4-(1'-cyanospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-N-(2-hydroxyethyl)benzenesulfonamide;molecular hydrogen (PubChem CID 161165597) has the molecular formula C25H28N4O5S and a molecular weight of 496.59 g/mol. Its IUPAC name is 4-(1'-cyanospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-N-(2-hydroxyethyl)benzenesulfonamide;molecular hydrogen.

Molecular Properties

Compound Name4-(1'-cyanospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-N-(2-hydroxyethyl)benzenesulfonamide;molecular hydrogen
PubChem CID161165597
Molecular FormulaC25H28N4O5S
Molecular Weight496.59 g/mol
Exact Mass496.18
IUPAC Name4-(1'-cyanospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-N-(2-hydroxyethyl)benzenesulfonamide;molecular hydrogen
SMILESN#Cc1ccc2n1-c1ccccc1OC21CCN(C(=O)c2ccc(S(=O)(=O)NCCO)cc2)CC1.[H][H].[H][H]
InChIInChI=1S/C25H24N4O5S.2H2/c26-17-19-7-10-23-25(34-22-4-2-1-3-21(22)29(19)23)11-14-28(15-12-25)24(31)18-5-8-20(9-6-18)35(32,33)27-13-16-30;;/h1-10,27,30H,11-16H2;2*1H
InChIKeyUQMLNVFZHBOOLR-UHFFFAOYSA-N
XLogP2.64
TPSA124.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.59
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-(difluoromethylsulfonyl)benzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile
CID 58551815
1-[4-[(2R)-1,2-dihydroxypropan-2-yl]benzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;molecular hydrogen
CID 159200851
1-[4-[(2S)-1,2-dihydroxypropan-2-yl]benzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;molecular hydrogen
CID 159200850
1-[4-[(2S)-1,2-dihydroxypropan-2-yl]-3-methylbenzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile
CID 58551452
1-[4-[(2S)-2,3-dihydroxypropoxy]-3-methoxybenzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile
CID 58551708
1-(3-methoxy-4-propan-2-yloxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile
CID 58550816
2-[4-(1'-cyanospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-2-methylphenoxy]-2-methylpropanoic acid
CID 58550921
(1'-methylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-[(3R)-oxolan-3-yl]sulfonylphenyl]methanone
CID 58551307
[4-(difluoromethylsulfonyl)phenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone
CID 58551666
acetyl acetate;1-(4-ethyl-3-methoxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;(4-ethyl-3-methoxyphenyl)-[1'-[(Z)-hydroxyiminomethyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone
CID 172935387
phenyl(spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone
CID 54670652
N-(2-cyanoethyl)-4-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)benzenesulfonamide
CID 43074276

Frequently Asked Questions

What is the IUPAC name of 4-(1'-cyanospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-N-(2-hydroxyethyl)benzenesulfonamide;molecular hydrogen?
The IUPAC name of 4-(1'-cyanospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-N-(2-hydroxyethyl)benzenesulfonamide;molecular hydrogen (CID 161165597) is 4-(1'-cyanospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-N-(2-hydroxyethyl)benzenesulfonamide;molecular hydrogen.
What is the SMILES notation for 4-(1'-cyanospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-N-(2-hydroxyethyl)benzenesulfonamide;molecular hydrogen?
The canonical SMILES for 4-(1'-cyanospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-N-(2-hydroxyethyl)benzenesulfonamide;molecular hydrogen is N#Cc1ccc2n1-c1ccccc1OC21CCN(C(=O)c2ccc(S(=O)(=O)NCCO)cc2)CC1.[H][H].[H][H].
What is the InChIKey of 4-(1'-cyanospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-N-(2-hydroxyethyl)benzenesulfonamide;molecular hydrogen?
The InChIKey is UQMLNVFZHBOOLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O5S.2H2/c26-17-19-7-10-23-25(34-22-4-2-1-3-21(22)29(19)23)11-14-28(15-12-25)24(31)18-5-8-20(9-6-18)35(32,33)27-13-16-30;;/h1-10,27,30H,11-16H2;2*1H.
What are the key properties of 4-(1'-cyanospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-N-(2-hydroxyethyl)benzenesulfonamide;molecular hydrogen?
4-(1'-cyanospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-N-(2-hydroxyethyl)benzenesulfonamide;molecular hydrogen has a molecular weight of 496.59 g/mol, XLogP of 2.64, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1'-cyanospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-N-(2-hydroxyethyl)benzenesulfonamide;molecular hydrogen is sourced from PubChem (CID 161165597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).