4-[4-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-1-carbonyl]piperidin-1-yl]sulfonylbenzonitrile

C26H29N3O5S — CID 41143637

IUPAC4-[4-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-1-carbonyl]piperidin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC[C@H]3c3ccc4c(c3)OCCCO4)CC2)cc1
InChIInChI=1S/C26H29N3O5S/c27-18-19-4-7-22(8-5-19)35(31,32)28-13-10-20(11-14-28)26(30)29-12-1-3-23(29)21-6-9-24-25(17-21)34-16-2-15-33-24/h4-9,17,20,23H,1-3,10-16H2/t23-/m0/s1
InChIKeyNPCHXDNRRPATQS-QHCPKHFHSA-N
MW495.60 g/mol
LogP3.48
Rot. Bonds4

About 4-[4-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-1-carbonyl]piperidin-1-yl]sulfonylbenzonitrile

4-[4-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-1-carbonyl]piperidin-1-yl]sulfonylbenzonitrile (PubChem CID 41143637) has the molecular formula C26H29N3O5S and a molecular weight of 495.60 g/mol. Its IUPAC name is 4-[4-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-1-carbonyl]piperidin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name4-[4-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-1-carbonyl]piperidin-1-yl]sulfonylbenzonitrile
PubChem CID41143637
Molecular FormulaC26H29N3O5S
Molecular Weight495.60 g/mol
Exact Mass495.18
IUPAC Name4-[4-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-1-carbonyl]piperidin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC[C@H]3c3ccc4c(c3)OCCCO4)CC2)cc1
InChIInChI=1S/C26H29N3O5S/c27-18-19-4-7-22(8-5-19)35(31,32)28-13-10-20(11-14-28)26(30)29-12-1-3-23(29)21-6-9-24-25(17-21)34-16-2-15-33-24/h4-9,17,20,23H,1-3,10-16H2/t23-/m0/s1
InChIKeyNPCHXDNRRPATQS-QHCPKHFHSA-N
XLogP3.48
TPSA99.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.60
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone
CID 51320895
4-[4-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]piperidin-1-yl]sulfonylbenzonitrile
CID 42932614
[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-4-yl]methanone
CID 25388666
[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]methanone
CID 26699881
4-[[2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]amino]benzonitrile
CID 95156531
1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 41105628
2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 25362321
[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]methanone
CID 25402710
[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-piperidin-1-ylmethanone
CID 26500531
[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-[1-(thiophene-2-carbonyl)piperidin-4-yl]methanone
CID 41041616
1-[4-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]sulfonylphenyl]ethanone
CID 9171628
4-[4-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]piperidin-1-yl]sulfonylbenzonitrile
CID 55415210

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-1-carbonyl]piperidin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 4-[4-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-1-carbonyl]piperidin-1-yl]sulfonylbenzonitrile (CID 41143637) is 4-[4-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-1-carbonyl]piperidin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 4-[4-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-1-carbonyl]piperidin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 4-[4-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-1-carbonyl]piperidin-1-yl]sulfonylbenzonitrile is N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC[C@H]3c3ccc4c(c3)OCCCO4)CC2)cc1.
What is the InChIKey of 4-[4-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-1-carbonyl]piperidin-1-yl]sulfonylbenzonitrile?
The InChIKey is NPCHXDNRRPATQS-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H29N3O5S/c27-18-19-4-7-22(8-5-19)35(31,32)28-13-10-20(11-14-28)26(30)29-12-1-3-23(29)21-6-9-24-25(17-21)34-16-2-15-33-24/h4-9,17,20,23H,1-3,10-16H2/t23-/m0/s1.
What are the key properties of 4-[4-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-1-carbonyl]piperidin-1-yl]sulfonylbenzonitrile?
4-[4-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-1-carbonyl]piperidin-1-yl]sulfonylbenzonitrile has a molecular weight of 495.60 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-1-carbonyl]piperidin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 41143637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).