13-(chloromethylsulfonyl)-2-methyl-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.14,8.018,22]tricosa-1(21),4(23),5,7,15(22),16,19-heptaene

C19H22ClN5O3S — CID 166627611

IUPAC13-(chloromethylsulfonyl)-2-methyl-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.14,8.018,22]tricosa-1(21),4(23),5,7,15(22),16,19-heptaene
SMILESCN1Cc2cccc(c2)OCCCN(S(=O)(=O)CCl)Cc2cnn3ccc1nc23
InChIInChI=1S/C19H22ClN5O3S/c1-23-12-15-4-2-5-17(10-15)28-9-3-7-24(29(26,27)14-20)13-16-11-21-25-8-6-18(23)22-19(16)25/h2,4-6,8,10-11H,3,7,9,12-14H2,1H3
InChIKeyJMSVOWLKJGBMSS-UHFFFAOYSA-N
MW435.94 g/mol
LogP2.48
Rot. Bonds2

About 13-(chloromethylsulfonyl)-2-methyl-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.14,8.018,22]tricosa-1(21),4(23),5,7,15(22),16,19-heptaene

13-(chloromethylsulfonyl)-2-methyl-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.14,8.018,22]tricosa-1(21),4(23),5,7,15(22),16,19-heptaene (PubChem CID 166627611) has the molecular formula C19H22ClN5O3S and a molecular weight of 435.94 g/mol. Its IUPAC name is 13-(chloromethylsulfonyl)-2-methyl-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.14,8.018,22]tricosa-1(21),4(23),5,7,15(22),16,19-heptaene.

Molecular Properties

Compound Name13-(chloromethylsulfonyl)-2-methyl-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.14,8.018,22]tricosa-1(21),4(23),5,7,15(22),16,19-heptaene
PubChem CID166627611
Molecular FormulaC19H22ClN5O3S
Molecular Weight435.94 g/mol
Exact Mass435.11
IUPAC Name13-(chloromethylsulfonyl)-2-methyl-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.14,8.018,22]tricosa-1(21),4(23),5,7,15(22),16,19-heptaene
SMILESCN1Cc2cccc(c2)OCCCN(S(=O)(=O)CCl)Cc2cnn3ccc1nc23
InChIInChI=1S/C19H22ClN5O3S/c1-23-12-15-4-2-5-17(10-15)28-9-3-7-24(29(26,27)14-20)13-16-11-21-25-8-6-18(23)22-19(16)25/h2,4-6,8,10-11H,3,7,9,12-14H2,1H3
InChIKeyJMSVOWLKJGBMSS-UHFFFAOYSA-N
XLogP2.48
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.94
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 13-(chloromethylsulfonyl)-2-methyl-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.14,8.018,22]tricosa-1(21),4(23),5,7,15(22),16,19-heptaene with MolForge

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Related Compounds

14-Ethylsulfonyl-6-fluoro-2-methyl-10-oxa-2,14,18,19,22-pentazatetracyclo[14.5.2.04,9.019,23]tricosa-1(22),4(9),5,7,16(23),17,20-heptaene
CID 166626665
(6R)-9-fluoro-17-methanesulfonyl-13-oxa-2,17,21,22,25-pentaazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7,9,11,19 (26),20,23-heptaene
CID 54670531
6-Fluoro-2-methyl-14-methylsulfonyl-10-oxa-2,14,18,19,22-pentazatetracyclo[14.5.2.04,9.019,23]tricosa-1(22),4(9),5,7,16(23),17,20-heptaene
CID 166626885
2-Methyl-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.14,8.018,22]tricosa-1(21),4(23),5,7,15(22),16,19-heptaene
CID 166628079
13-Ethylsulfonyl-2-methyl-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.14,8.018,22]tricosa-1(21),4(23),5,7,15(22),16,19-heptaene
CID 166628827
1-(6-Fluoro-2-methyl-10-oxa-2,14,18,19,22-pentazatetracyclo[14.5.2.04,9.019,23]tricosa-1(22),4(9),5,7,16(23),17,20-heptaen-14-yl)ethanone
CID 166630307
6-Fluoro-2-methyl-10-oxa-2,14,18,19,22-pentazatetracyclo[14.5.2.04,9.019,23]tricosa-1(22),4(9),5,7,16(23),17,20-heptaene
CID 166630768
1-(2-Methyl-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.14,8.018,22]tricosa-1(21),4(23),5,7,15(22),16,19-heptaen-13-yl)ethanone
CID 166630996
1-(2-Methyl-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.14,8.018,22]tricosa-1(21),4(23),5,7,15(22),16,19-heptaen-13-yl)prop-2-en-1-one
CID 166631322
9-Fluoro-17-methylsulfonyl-13-oxa-2,17,21,22,25-pentazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaene
CID 76166237
1-tert-butylsulfonyl-5-[(2R)-2-[2-fluoro-5-(2-methoxyethoxy)phenyl]pyrrolidin-1-yl]pyrazole
CID 89618741
11-Fluoro-15-methyl-3,7-dioxa-15,19,20,23,24-pentazapentacyclo[14.5.2.12,5.08,13.019,22]tetracosa-1(22),2(24),8(13),9,11,16(23),17,20-octaene
CID 139375118

Frequently Asked Questions

What is the IUPAC name of 13-(chloromethylsulfonyl)-2-methyl-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.14,8.018,22]tricosa-1(21),4(23),5,7,15(22),16,19-heptaene?
The IUPAC name of 13-(chloromethylsulfonyl)-2-methyl-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.14,8.018,22]tricosa-1(21),4(23),5,7,15(22),16,19-heptaene (CID 166627611) is 13-(chloromethylsulfonyl)-2-methyl-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.14,8.018,22]tricosa-1(21),4(23),5,7,15(22),16,19-heptaene.
What is the SMILES notation for 13-(chloromethylsulfonyl)-2-methyl-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.14,8.018,22]tricosa-1(21),4(23),5,7,15(22),16,19-heptaene?
The canonical SMILES for 13-(chloromethylsulfonyl)-2-methyl-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.14,8.018,22]tricosa-1(21),4(23),5,7,15(22),16,19-heptaene is CN1Cc2cccc(c2)OCCCN(S(=O)(=O)CCl)Cc2cnn3ccc1nc23.
What is the InChIKey of 13-(chloromethylsulfonyl)-2-methyl-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.14,8.018,22]tricosa-1(21),4(23),5,7,15(22),16,19-heptaene?
The InChIKey is JMSVOWLKJGBMSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN5O3S/c1-23-12-15-4-2-5-17(10-15)28-9-3-7-24(29(26,27)14-20)13-16-11-21-25-8-6-18(23)22-19(16)25/h2,4-6,8,10-11H,3,7,9,12-14H2,1H3.
What are the key properties of 13-(chloromethylsulfonyl)-2-methyl-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.14,8.018,22]tricosa-1(21),4(23),5,7,15(22),16,19-heptaene?
13-(chloromethylsulfonyl)-2-methyl-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.14,8.018,22]tricosa-1(21),4(23),5,7,15(22),16,19-heptaene has a molecular weight of 435.94 g/mol, XLogP of 2.48, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(chloromethylsulfonyl)-2-methyl-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.14,8.018,22]tricosa-1(21),4(23),5,7,15(22),16,19-heptaene is sourced from PubChem (CID 166627611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).