4-(benzenesulfonyl)-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)butanamide

C23H20N2O3S2 — CID 16823705

IUPAC4-(benzenesulfonyl)-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)butanamide
SMILESO=C(CCCS(=O)(=O)c1ccccc1)Nc1nc2c(cc3c4c(cccc42)CC3)s1
InChIInChI=1S/C23H20N2O3S2/c26-20(10-5-13-30(27,28)17-7-2-1-3-8-17)24-23-25-22-18-9-4-6-15-11-12-16(21(15)18)14-19(22)29-23/h1-4,6-9,14H,5,10-13H2,(H,24,25,26)
InChIKeyJMSPNPIOHZWVND-UHFFFAOYSA-N
MW436.56 g/mol
LogP4.74
Rot. Bonds6

About 4-(benzenesulfonyl)-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)butanamide

4-(benzenesulfonyl)-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)butanamide (PubChem CID 16823705) has the molecular formula C23H20N2O3S2 and a molecular weight of 436.56 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)butanamide.

Molecular Properties

Compound Name4-(benzenesulfonyl)-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)butanamide
PubChem CID16823705
Molecular FormulaC23H20N2O3S2
Molecular Weight436.56 g/mol
Exact Mass436.09
IUPAC Name4-(benzenesulfonyl)-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)butanamide
SMILESO=C(CCCS(=O)(=O)c1ccccc1)Nc1nc2c(cc3c4c(cccc42)CC3)s1
InChIInChI=1S/C23H20N2O3S2/c26-20(10-5-13-30(27,28)17-7-2-1-3-8-17)24-23-25-22-18-9-4-6-15-11-12-16(21(15)18)14-19(22)29-23/h1-4,6-9,14H,5,10-13H2,(H,24,25,26)
InChIKeyJMSPNPIOHZWVND-UHFFFAOYSA-N
XLogP4.74
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)butanamide?
The IUPAC name of 4-(benzenesulfonyl)-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)butanamide (CID 16823705) is 4-(benzenesulfonyl)-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)butanamide.
What is the SMILES notation for 4-(benzenesulfonyl)-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)butanamide?
The canonical SMILES for 4-(benzenesulfonyl)-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)butanamide is O=C(CCCS(=O)(=O)c1ccccc1)Nc1nc2c(cc3c4c(cccc42)CC3)s1.
What is the InChIKey of 4-(benzenesulfonyl)-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)butanamide?
The InChIKey is JMSPNPIOHZWVND-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O3S2/c26-20(10-5-13-30(27,28)17-7-2-1-3-8-17)24-23-25-22-18-9-4-6-15-11-12-16(21(15)18)14-19(22)29-23/h1-4,6-9,14H,5,10-13H2,(H,24,25,26).
What are the key properties of 4-(benzenesulfonyl)-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)butanamide?
4-(benzenesulfonyl)-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)butanamide has a molecular weight of 436.56 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)butanamide is sourced from PubChem (CID 16823705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).