(1S,15R)-13-chloro-7-(4-methylphenyl)sulfonyl-6,7-diazapentacyclo[13.2.1.01,12.03,11.04,8]octadeca-3(11),4(8),5,9,12-pentaen-14-one

C23H19ClN2O3S — CID 67110768

IUPAC(1S,15R)-13-chloro-7-(4-methylphenyl)sulfonyl-6,7-diazapentacyclo[13.2.1.01,12.03,11.04,8]octadeca-3(11),4(8),5,9,12-pentaen-14-one
SMILESCc1ccc(S(=O)(=O)n2ncc3c4c(ccc32)C2=C(Cl)C(=O)[C@@H]3CC[C@@]2(C4)C3)cc1
InChIInChI=1S/C23H19ClN2O3S/c1-13-2-4-15(5-3-13)30(28,29)26-19-7-6-16-17(18(19)12-25-26)11-23-9-8-14(10-23)22(27)21(24)20(16)23/h2-7,12,14H,8-11H2,1H3/t14-,23+/m1/s1
InChIKeyGHMQOTBPDSJROD-FATZIPQQSA-N
MW438.94 g/mol
LogP4.46
Rot. Bonds2

About (1S,15R)-13-chloro-7-(4-methylphenyl)sulfonyl-6,7-diazapentacyclo[13.2.1.01,12.03,11.04,8]octadeca-3(11),4(8),5,9,12-pentaen-14-one

(1S,15R)-13-chloro-7-(4-methylphenyl)sulfonyl-6,7-diazapentacyclo[13.2.1.01,12.03,11.04,8]octadeca-3(11),4(8),5,9,12-pentaen-14-one (PubChem CID 67110768) has the molecular formula C23H19ClN2O3S and a molecular weight of 438.94 g/mol. Its IUPAC name is (1S,15R)-13-chloro-7-(4-methylphenyl)sulfonyl-6,7-diazapentacyclo[13.2.1.01,12.03,11.04,8]octadeca-3(11),4(8),5,9,12-pentaen-14-one.

Molecular Properties

Compound Name(1S,15R)-13-chloro-7-(4-methylphenyl)sulfonyl-6,7-diazapentacyclo[13.2.1.01,12.03,11.04,8]octadeca-3(11),4(8),5,9,12-pentaen-14-one
PubChem CID67110768
Molecular FormulaC23H19ClN2O3S
Molecular Weight438.94 g/mol
Exact Mass438.08
IUPAC Name(1S,15R)-13-chloro-7-(4-methylphenyl)sulfonyl-6,7-diazapentacyclo[13.2.1.01,12.03,11.04,8]octadeca-3(11),4(8),5,9,12-pentaen-14-one
SMILESCc1ccc(S(=O)(=O)n2ncc3c4c(ccc32)C2=C(Cl)C(=O)[C@@H]3CC[C@@]2(C4)C3)cc1
InChIInChI=1S/C23H19ClN2O3S/c1-13-2-4-15(5-3-13)30(28,29)26-19-7-6-16-17(18(19)12-25-26)11-23-9-8-14(10-23)22(27)21(24)20(16)23/h2-7,12,14H,8-11H2,1H3/t14-,23+/m1/s1
InChIKeyGHMQOTBPDSJROD-FATZIPQQSA-N
XLogP4.46
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.94
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

Analyze (1S,15R)-13-chloro-7-(4-methylphenyl)sulfonyl-6,7-diazapentacyclo[13.2.1.01,12.03,11.04,8]octadeca-3(11),4(8),5,9,12-pentaen-14-one with MolForge

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Related Compounds

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5-bromo-1-(4-methylphenyl)sulfonylindazole
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5-fluoro-1-(4-methylphenyl)sulfonylindazole
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CID 166025302
(3R)-N-[(2S)-3-[4-chloro-1-(4-methylphenyl)sulfonylindazol-5-yl]-2-(dimethylamino)propyl]-3-pyridin-4-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide
CID 166025526
(1S,2S,3S)-1-N',1-N',2-N,2-N,3-N,3-N-hexamethyl-3-[4-methyl-1-(4-methylphenyl)sulfonylindazol-5-yl]propane-1,1,2,3-tetramine
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Frequently Asked Questions

What is the IUPAC name of (1S,15R)-13-chloro-7-(4-methylphenyl)sulfonyl-6,7-diazapentacyclo[13.2.1.01,12.03,11.04,8]octadeca-3(11),4(8),5,9,12-pentaen-14-one?
The IUPAC name of (1S,15R)-13-chloro-7-(4-methylphenyl)sulfonyl-6,7-diazapentacyclo[13.2.1.01,12.03,11.04,8]octadeca-3(11),4(8),5,9,12-pentaen-14-one (CID 67110768) is (1S,15R)-13-chloro-7-(4-methylphenyl)sulfonyl-6,7-diazapentacyclo[13.2.1.01,12.03,11.04,8]octadeca-3(11),4(8),5,9,12-pentaen-14-one.
What is the SMILES notation for (1S,15R)-13-chloro-7-(4-methylphenyl)sulfonyl-6,7-diazapentacyclo[13.2.1.01,12.03,11.04,8]octadeca-3(11),4(8),5,9,12-pentaen-14-one?
The canonical SMILES for (1S,15R)-13-chloro-7-(4-methylphenyl)sulfonyl-6,7-diazapentacyclo[13.2.1.01,12.03,11.04,8]octadeca-3(11),4(8),5,9,12-pentaen-14-one is Cc1ccc(S(=O)(=O)n2ncc3c4c(ccc32)C2=C(Cl)C(=O)[C@@H]3CC[C@@]2(C4)C3)cc1.
What is the InChIKey of (1S,15R)-13-chloro-7-(4-methylphenyl)sulfonyl-6,7-diazapentacyclo[13.2.1.01,12.03,11.04,8]octadeca-3(11),4(8),5,9,12-pentaen-14-one?
The InChIKey is GHMQOTBPDSJROD-FATZIPQQSA-N. The full InChI is InChI=1S/C23H19ClN2O3S/c1-13-2-4-15(5-3-13)30(28,29)26-19-7-6-16-17(18(19)12-25-26)11-23-9-8-14(10-23)22(27)21(24)20(16)23/h2-7,12,14H,8-11H2,1H3/t14-,23+/m1/s1.
What are the key properties of (1S,15R)-13-chloro-7-(4-methylphenyl)sulfonyl-6,7-diazapentacyclo[13.2.1.01,12.03,11.04,8]octadeca-3(11),4(8),5,9,12-pentaen-14-one?
(1S,15R)-13-chloro-7-(4-methylphenyl)sulfonyl-6,7-diazapentacyclo[13.2.1.01,12.03,11.04,8]octadeca-3(11),4(8),5,9,12-pentaen-14-one has a molecular weight of 438.94 g/mol, XLogP of 4.46, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,15R)-13-chloro-7-(4-methylphenyl)sulfonyl-6,7-diazapentacyclo[13.2.1.01,12.03,11.04,8]octadeca-3(11),4(8),5,9,12-pentaen-14-one is sourced from PubChem (CID 67110768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).