4-[[[3-methoxy-2-[[1-[3-(2-oxochromen-7-yl)oxypropyl]triazol-4-yl]methoxy]phenyl]methylideneamino]methyl]benzenesulfonamide

C30H29N5O7S — CID 155567738

IUPAC4-[[[3-methoxy-2-[[1-[3-(2-oxochromen-7-yl)oxypropyl]triazol-4-yl]methoxy]phenyl]methylideneamino]methyl]benzenesulfonamide
SMILESCOc1cccc(/C=N/Cc2ccc(S(N)(=O)=O)cc2)c1OCc1cn(CCCOc2ccc3ccc(=O)oc3c2)nn1
InChIInChI=1S/C30H29N5O7S/c1-39-27-5-2-4-23(18-32-17-21-6-11-26(12-7-21)43(31,37)38)30(27)41-20-24-19-35(34-33-24)14-3-15-40-25-10-8-22-9-13-29(36)42-28(22)16-25/h2,4-13,16,18-19H,3,14-15,17,20H2,1H3,(H2,31,37,38)/b32-18+
InChIKeyOSYVHKWXSHKCNF-KCSSXMTESA-N
MW603.66 g/mol
LogP3.71
Rot. Bonds13

About 4-[[[3-methoxy-2-[[1-[3-(2-oxochromen-7-yl)oxypropyl]triazol-4-yl]methoxy]phenyl]methylideneamino]methyl]benzenesulfonamide

4-[[[3-methoxy-2-[[1-[3-(2-oxochromen-7-yl)oxypropyl]triazol-4-yl]methoxy]phenyl]methylideneamino]methyl]benzenesulfonamide (PubChem CID 155567738) has the molecular formula C30H29N5O7S and a molecular weight of 603.66 g/mol. Its IUPAC name is 4-[[[3-methoxy-2-[[1-[3-(2-oxochromen-7-yl)oxypropyl]triazol-4-yl]methoxy]phenyl]methylideneamino]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[[[3-methoxy-2-[[1-[3-(2-oxochromen-7-yl)oxypropyl]triazol-4-yl]methoxy]phenyl]methylideneamino]methyl]benzenesulfonamide
PubChem CID155567738
Molecular FormulaC30H29N5O7S
Molecular Weight603.66 g/mol
Exact Mass603.18
IUPAC Name4-[[[3-methoxy-2-[[1-[3-(2-oxochromen-7-yl)oxypropyl]triazol-4-yl]methoxy]phenyl]methylideneamino]methyl]benzenesulfonamide
SMILESCOc1cccc(/C=N/Cc2ccc(S(N)(=O)=O)cc2)c1OCc1cn(CCCOc2ccc3ccc(=O)oc3c2)nn1
InChIInChI=1S/C30H29N5O7S/c1-39-27-5-2-4-23(18-32-17-21-6-11-26(12-7-21)43(31,37)38)30(27)41-20-24-19-35(34-33-24)14-3-15-40-25-10-8-22-9-13-29(36)42-28(22)16-25/h2,4-13,16,18-19H,3,14-15,17,20H2,1H3,(H2,31,37,38)/b32-18+
InChIKeyOSYVHKWXSHKCNF-KCSSXMTESA-N
XLogP3.71
TPSA161.13 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.66
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[[3-methoxy-2-[[1-[3-(2-oxochromen-7-yl)oxypropyl]triazol-4-yl]methoxy]phenyl]methylideneamino]methyl]benzenesulfonamide?
The IUPAC name of 4-[[[3-methoxy-2-[[1-[3-(2-oxochromen-7-yl)oxypropyl]triazol-4-yl]methoxy]phenyl]methylideneamino]methyl]benzenesulfonamide (CID 155567738) is 4-[[[3-methoxy-2-[[1-[3-(2-oxochromen-7-yl)oxypropyl]triazol-4-yl]methoxy]phenyl]methylideneamino]methyl]benzenesulfonamide.
What is the SMILES notation for 4-[[[3-methoxy-2-[[1-[3-(2-oxochromen-7-yl)oxypropyl]triazol-4-yl]methoxy]phenyl]methylideneamino]methyl]benzenesulfonamide?
The canonical SMILES for 4-[[[3-methoxy-2-[[1-[3-(2-oxochromen-7-yl)oxypropyl]triazol-4-yl]methoxy]phenyl]methylideneamino]methyl]benzenesulfonamide is COc1cccc(/C=N/Cc2ccc(S(N)(=O)=O)cc2)c1OCc1cn(CCCOc2ccc3ccc(=O)oc3c2)nn1.
What is the InChIKey of 4-[[[3-methoxy-2-[[1-[3-(2-oxochromen-7-yl)oxypropyl]triazol-4-yl]methoxy]phenyl]methylideneamino]methyl]benzenesulfonamide?
The InChIKey is OSYVHKWXSHKCNF-KCSSXMTESA-N. The full InChI is InChI=1S/C30H29N5O7S/c1-39-27-5-2-4-23(18-32-17-21-6-11-26(12-7-21)43(31,37)38)30(27)41-20-24-19-35(34-33-24)14-3-15-40-25-10-8-22-9-13-29(36)42-28(22)16-25/h2,4-13,16,18-19H,3,14-15,17,20H2,1H3,(H2,31,37,38)/b32-18+.
What are the key properties of 4-[[[3-methoxy-2-[[1-[3-(2-oxochromen-7-yl)oxypropyl]triazol-4-yl]methoxy]phenyl]methylideneamino]methyl]benzenesulfonamide?
4-[[[3-methoxy-2-[[1-[3-(2-oxochromen-7-yl)oxypropyl]triazol-4-yl]methoxy]phenyl]methylideneamino]methyl]benzenesulfonamide has a molecular weight of 603.66 g/mol, XLogP of 3.71, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[3-methoxy-2-[[1-[3-(2-oxochromen-7-yl)oxypropyl]triazol-4-yl]methoxy]phenyl]methylideneamino]methyl]benzenesulfonamide is sourced from PubChem (CID 155567738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).