(1R,3R,4Z,11R,14S)-17-(4-methylphenyl)sulfonyl-10,17-diazatetracyclo[9.7.0.01,14.03,10]octadec-4-en-12-one

C23H30N2O3S — CID 134955033

IUPAC(1R,3R,4Z,11R,14S)-17-(4-methylphenyl)sulfonyl-10,17-diazatetracyclo[9.7.0.01,14.03,10]octadec-4-en-12-one
SMILESCc1ccc(S(=O)(=O)N2CC[C@H]3CC(=O)[C@@H]4N5CCCC/C=C\[C@H]5C[C@]34C2)cc1
InChIInChI=1S/C23H30N2O3S/c1-17-7-9-20(10-8-17)29(27,28)24-13-11-18-14-21(26)22-23(18,16-24)15-19-6-4-2-3-5-12-25(19)22/h4,6-10,18-19,22H,2-3,5,11-16H2,1H3/b6-4-/t18-,19-,22-,23-/m0/s1
InChIKeyDIKXZLQNUUJRNJ-WGCSGXEISA-N
MW414.57 g/mol
LogP3.15
Rot. Bonds2

About (1R,3R,4Z,11R,14S)-17-(4-methylphenyl)sulfonyl-10,17-diazatetracyclo[9.7.0.01,14.03,10]octadec-4-en-12-one

(1R,3R,4Z,11R,14S)-17-(4-methylphenyl)sulfonyl-10,17-diazatetracyclo[9.7.0.01,14.03,10]octadec-4-en-12-one (PubChem CID 134955033) has the molecular formula C23H30N2O3S and a molecular weight of 414.57 g/mol. Its IUPAC name is (1R,3R,4Z,11R,14S)-17-(4-methylphenyl)sulfonyl-10,17-diazatetracyclo[9.7.0.01,14.03,10]octadec-4-en-12-one.

Molecular Properties

Compound Name(1R,3R,4Z,11R,14S)-17-(4-methylphenyl)sulfonyl-10,17-diazatetracyclo[9.7.0.01,14.03,10]octadec-4-en-12-one
PubChem CID134955033
Molecular FormulaC23H30N2O3S
Molecular Weight414.57 g/mol
Exact Mass414.20
IUPAC Name(1R,3R,4Z,11R,14S)-17-(4-methylphenyl)sulfonyl-10,17-diazatetracyclo[9.7.0.01,14.03,10]octadec-4-en-12-one
SMILESCc1ccc(S(=O)(=O)N2CC[C@H]3CC(=O)[C@@H]4N5CCCC/C=C\[C@H]5C[C@]34C2)cc1
InChIInChI=1S/C23H30N2O3S/c1-17-7-9-20(10-8-17)29(27,28)24-13-11-18-14-21(26)22-23(18,16-24)15-19-6-4-2-3-5-12-25(19)22/h4,6-10,18-19,22H,2-3,5,11-16H2,1H3/b6-4-/t18-,19-,22-,23-/m0/s1
InChIKeyDIKXZLQNUUJRNJ-WGCSGXEISA-N
XLogP3.15
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.57
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,3R,4Z,11R,14S)-17-(4-methylphenyl)sulfonyl-10,17-diazatetracyclo[9.7.0.01,14.03,10]octadec-4-en-12-one with MolForge

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Related Compounds

(1S,2S,6R,9S,10R)-5-(4-methylphenyl)sulfonyl-5-azatetracyclo[8.2.1.02,6.02,9]tridec-11-en-3-one
CID 102478669
(4aS,7aR)-2-(4-methylphenyl)sulfonyl-7a-prop-2-enyl-1,3,4,4a,5,7-hexahydrocyclopenta[c]pyridin-6-one
CID 134954862
(4aS,7aR)-7a-[[(6Z,8R)-1,2,3,4,5,8-hexahydroazocin-8-yl]methyl]-2-(4-methylphenyl)sulfonyl-1,3,4,4a,5,7-hexahydrocyclopenta[c]pyridin-6-one
CID 134955034
(3aR,5aS,9aS)-7,8-dimethyl-3-(4-methylphenyl)sulfonyl-3a,4,5,5a,6,9-hexahydro-2H-indeno[1,7a-b]pyrrol-1-one
CID 102478668
(3aR,6aS)-3a-methyl-2-(4-methylphenyl)sulfonyl-6-prop-2-enyl-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-5-one
CID 146276986
3a-methyl-2-(4-methylphenyl)sulfonyl-6-prop-2-enyl-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-5-one
CID 146276987
(3aS,5aR,9aS)-5-(4-methylphenyl)sulfonyl-3,3a,4,5a,6,7,8,9-octahydro-1H-cyclopenta[c]indol-2-one
CID 10065429
(3aR,4S,6aR)-4-methyl-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,6a-hexahydrocyclopenta[b]pyrrol-6-one
CID 11173894
tert-butyl (1R,5R,8S)-11-(4-methylphenyl)sulfonyl-6-oxo-4,11-diazatricyclo[6.4.0.01,5]dodecane-4-carboxylate
CID 11259086
(1R,5R,8S)-4,11-bis-(4-methylphenyl)sulfonyl-4,11-diazatricyclo[6.4.0.01,5]dodecan-6-one
CID 11363811
(1S,7R,10R)-2-(4-methylphenyl)sulfonyl-2-azatricyclo[5.2.1.04,10]decan-6-one
CID 11449595
tert-butyl (1R,5R,8R)-11-(4-methylphenyl)sulfonyl-6-oxo-4,11-diazatricyclo[6.4.0.01,5]dodecane-4-carboxylate
CID 11464686

Frequently Asked Questions

What is the IUPAC name of (1R,3R,4Z,11R,14S)-17-(4-methylphenyl)sulfonyl-10,17-diazatetracyclo[9.7.0.01,14.03,10]octadec-4-en-12-one?
The IUPAC name of (1R,3R,4Z,11R,14S)-17-(4-methylphenyl)sulfonyl-10,17-diazatetracyclo[9.7.0.01,14.03,10]octadec-4-en-12-one (CID 134955033) is (1R,3R,4Z,11R,14S)-17-(4-methylphenyl)sulfonyl-10,17-diazatetracyclo[9.7.0.01,14.03,10]octadec-4-en-12-one.
What is the SMILES notation for (1R,3R,4Z,11R,14S)-17-(4-methylphenyl)sulfonyl-10,17-diazatetracyclo[9.7.0.01,14.03,10]octadec-4-en-12-one?
The canonical SMILES for (1R,3R,4Z,11R,14S)-17-(4-methylphenyl)sulfonyl-10,17-diazatetracyclo[9.7.0.01,14.03,10]octadec-4-en-12-one is Cc1ccc(S(=O)(=O)N2CC[C@H]3CC(=O)[C@@H]4N5CCCC/C=C\[C@H]5C[C@]34C2)cc1.
What is the InChIKey of (1R,3R,4Z,11R,14S)-17-(4-methylphenyl)sulfonyl-10,17-diazatetracyclo[9.7.0.01,14.03,10]octadec-4-en-12-one?
The InChIKey is DIKXZLQNUUJRNJ-WGCSGXEISA-N. The full InChI is InChI=1S/C23H30N2O3S/c1-17-7-9-20(10-8-17)29(27,28)24-13-11-18-14-21(26)22-23(18,16-24)15-19-6-4-2-3-5-12-25(19)22/h4,6-10,18-19,22H,2-3,5,11-16H2,1H3/b6-4-/t18-,19-,22-,23-/m0/s1.
What are the key properties of (1R,3R,4Z,11R,14S)-17-(4-methylphenyl)sulfonyl-10,17-diazatetracyclo[9.7.0.01,14.03,10]octadec-4-en-12-one?
(1R,3R,4Z,11R,14S)-17-(4-methylphenyl)sulfonyl-10,17-diazatetracyclo[9.7.0.01,14.03,10]octadec-4-en-12-one has a molecular weight of 414.57 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,4Z,11R,14S)-17-(4-methylphenyl)sulfonyl-10,17-diazatetracyclo[9.7.0.01,14.03,10]octadec-4-en-12-one is sourced from PubChem (CID 134955033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).