N-(benzenesulfonyl)-4-[2-(2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl)ethoxy]-3-methylbenzamide

C30H29N5O5S — CID 3012422

IUPACN-(benzenesulfonyl)-4-[2-(2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl)ethoxy]-3-methylbenzamide
SMILESCCN1c2ncc(CCOc3ccc(C(=O)NS(=O)(=O)c4ccccc4)cc3C)cc2C(=O)N(C)c2cccnc21
InChIInChI=1S/C30H29N5O5S/c1-4-35-27-24(30(37)34(3)25-11-8-15-31-28(25)35)18-21(19-32-27)14-16-40-26-13-12-22(17-20(26)2)29(36)33-41(38,39)23-9-6-5-7-10-23/h5-13,15,17-19H,4,14,16H2,1-3H3,(H,33,36)
InChIKeyDKHYNSZXUMBAML-UHFFFAOYSA-N
MW571.66 g/mol
LogP4.27
Rot. Bonds8

About N-(benzenesulfonyl)-4-[2-(2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl)ethoxy]-3-methylbenzamide

N-(benzenesulfonyl)-4-[2-(2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl)ethoxy]-3-methylbenzamide (PubChem CID 3012422) has the molecular formula C30H29N5O5S and a molecular weight of 571.66 g/mol. Its IUPAC name is N-(benzenesulfonyl)-4-[2-(2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl)ethoxy]-3-methylbenzamide.

Molecular Properties

Compound NameN-(benzenesulfonyl)-4-[2-(2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl)ethoxy]-3-methylbenzamide
PubChem CID3012422
Molecular FormulaC30H29N5O5S
Molecular Weight571.66 g/mol
Exact Mass571.19
IUPAC NameN-(benzenesulfonyl)-4-[2-(2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl)ethoxy]-3-methylbenzamide
SMILESCCN1c2ncc(CCOc3ccc(C(=O)NS(=O)(=O)c4ccccc4)cc3C)cc2C(=O)N(C)c2cccnc21
InChIInChI=1S/C30H29N5O5S/c1-4-35-27-24(30(37)34(3)25-11-8-15-31-28(25)35)18-21(19-32-27)14-16-40-26-13-12-22(17-20(26)2)29(36)33-41(38,39)23-9-6-5-7-10-23/h5-13,15,17-19H,4,14,16H2,1-3H3,(H,33,36)
InChIKeyDKHYNSZXUMBAML-UHFFFAOYSA-N
XLogP4.27
TPSA121.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.66
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(benzenesulfonyl)-4-[2-(2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl)ethoxy]-3-methylbenzamide?
The IUPAC name of N-(benzenesulfonyl)-4-[2-(2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl)ethoxy]-3-methylbenzamide (CID 3012422) is N-(benzenesulfonyl)-4-[2-(2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl)ethoxy]-3-methylbenzamide.
What is the SMILES notation for N-(benzenesulfonyl)-4-[2-(2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl)ethoxy]-3-methylbenzamide?
The canonical SMILES for N-(benzenesulfonyl)-4-[2-(2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl)ethoxy]-3-methylbenzamide is CCN1c2ncc(CCOc3ccc(C(=O)NS(=O)(=O)c4ccccc4)cc3C)cc2C(=O)N(C)c2cccnc21.
What is the InChIKey of N-(benzenesulfonyl)-4-[2-(2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl)ethoxy]-3-methylbenzamide?
The InChIKey is DKHYNSZXUMBAML-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N5O5S/c1-4-35-27-24(30(37)34(3)25-11-8-15-31-28(25)35)18-21(19-32-27)14-16-40-26-13-12-22(17-20(26)2)29(36)33-41(38,39)23-9-6-5-7-10-23/h5-13,15,17-19H,4,14,16H2,1-3H3,(H,33,36).
What are the key properties of N-(benzenesulfonyl)-4-[2-(2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl)ethoxy]-3-methylbenzamide?
N-(benzenesulfonyl)-4-[2-(2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl)ethoxy]-3-methylbenzamide has a molecular weight of 571.66 g/mol, XLogP of 4.27, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzenesulfonyl)-4-[2-(2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl)ethoxy]-3-methylbenzamide is sourced from PubChem (CID 3012422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).