23-(benzenesulfonyl)-6-chloro-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaen-12-one

C26H16ClN3O3S — CID 52920544

IUPAC23-(benzenesulfonyl)-6-chloro-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaen-12-one
SMILESO=C1NCc2c1c1c3ccc(Cl)cc3[nH]c1c1c2c2ccccc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C26H16ClN3O3S/c27-14-10-11-16-19(12-14)29-24-22(16)23-18(13-28-26(23)31)21-17-8-4-5-9-20(17)30(25(21)24)34(32,33)15-6-2-1-3-7-15/h1-12,29H,13H2,(H,28,31)
InChIKeyBBAGKCHHNVJLQL-UHFFFAOYSA-N
MW485.95 g/mol
LogP5.56
Rot. Bonds2

About 23-(benzenesulfonyl)-6-chloro-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaen-12-one

23-(benzenesulfonyl)-6-chloro-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaen-12-one (PubChem CID 52920544) has the molecular formula C26H16ClN3O3S and a molecular weight of 485.95 g/mol. Its IUPAC name is 23-(benzenesulfonyl)-6-chloro-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaen-12-one.

Molecular Properties

Compound Name23-(benzenesulfonyl)-6-chloro-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaen-12-one
PubChem CID52920544
Molecular FormulaC26H16ClN3O3S
Molecular Weight485.95 g/mol
Exact Mass485.06
IUPAC Name23-(benzenesulfonyl)-6-chloro-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaen-12-one
SMILESO=C1NCc2c1c1c3ccc(Cl)cc3[nH]c1c1c2c2ccccc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C26H16ClN3O3S/c27-14-10-11-16-19(12-14)29-24-22(16)23-18(13-28-26(23)31)21-17-8-4-5-9-20(17)30(25(21)24)34(32,33)15-6-2-1-3-7-15/h1-12,29H,13H2,(H,28,31)
InChIKeyBBAGKCHHNVJLQL-UHFFFAOYSA-N
XLogP5.56
TPSA83.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.95
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 23-(benzenesulfonyl)-6-chloro-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaen-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 23-(benzenesulfonyl)-6-chloro-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaen-12-one?
The IUPAC name of 23-(benzenesulfonyl)-6-chloro-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaen-12-one (CID 52920544) is 23-(benzenesulfonyl)-6-chloro-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaen-12-one.
What is the SMILES notation for 23-(benzenesulfonyl)-6-chloro-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaen-12-one?
The canonical SMILES for 23-(benzenesulfonyl)-6-chloro-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaen-12-one is O=C1NCc2c1c1c3ccc(Cl)cc3[nH]c1c1c2c2ccccc2n1S(=O)(=O)c1ccccc1.
What is the InChIKey of 23-(benzenesulfonyl)-6-chloro-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaen-12-one?
The InChIKey is BBAGKCHHNVJLQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16ClN3O3S/c27-14-10-11-16-19(12-14)29-24-22(16)23-18(13-28-26(23)31)21-17-8-4-5-9-20(17)30(25(21)24)34(32,33)15-6-2-1-3-7-15/h1-12,29H,13H2,(H,28,31).
What are the key properties of 23-(benzenesulfonyl)-6-chloro-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaen-12-one?
23-(benzenesulfonyl)-6-chloro-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaen-12-one has a molecular weight of 485.95 g/mol, XLogP of 5.56, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 23-(benzenesulfonyl)-6-chloro-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaen-12-one is sourced from PubChem (CID 52920544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).