N-[6-[[2-[(4-chlorophenyl)methylamino]oxetan-3-yl]methyl]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-methylbenzenesulfonamide

C29H33ClN2O5S — CID 143035355

IUPACN-[6-[[2-[(4-chlorophenyl)methylamino]oxetan-3-yl]methyl]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-methylbenzenesulfonamide
SMILESCc1cccc(S(=O)(=O)NC2c3cc(CC4COC4NCc4ccc(Cl)cc4)ccc3OC(C)(C)C2O)c1
InChIInChI=1S/C29H33ClN2O5S/c1-18-5-4-6-23(13-18)38(34,35)32-26-24-15-20(9-12-25(24)37-29(2,3)27(26)33)14-21-17-36-28(21)31-16-19-7-10-22(30)11-8-19/h4-13,15,21,26-28,31-33H,14,16-17H2,1-3H3
InChIKeyJJYQOKKOQNSQFE-UHFFFAOYSA-N
MW557.11 g/mol
LogP4.50
Rot. Bonds8

About N-[6-[[2-[(4-chlorophenyl)methylamino]oxetan-3-yl]methyl]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-methylbenzenesulfonamide

N-[6-[[2-[(4-chlorophenyl)methylamino]oxetan-3-yl]methyl]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-methylbenzenesulfonamide (PubChem CID 143035355) has the molecular formula C29H33ClN2O5S and a molecular weight of 557.11 g/mol. Its IUPAC name is N-[6-[[2-[(4-chlorophenyl)methylamino]oxetan-3-yl]methyl]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[6-[[2-[(4-chlorophenyl)methylamino]oxetan-3-yl]methyl]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-methylbenzenesulfonamide
PubChem CID143035355
Molecular FormulaC29H33ClN2O5S
Molecular Weight557.11 g/mol
Exact Mass556.18
IUPAC NameN-[6-[[2-[(4-chlorophenyl)methylamino]oxetan-3-yl]methyl]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-methylbenzenesulfonamide
SMILESCc1cccc(S(=O)(=O)NC2c3cc(CC4COC4NCc4ccc(Cl)cc4)ccc3OC(C)(C)C2O)c1
InChIInChI=1S/C29H33ClN2O5S/c1-18-5-4-6-23(13-18)38(34,35)32-26-24-15-20(9-12-25(24)37-29(2,3)27(26)33)14-21-17-36-28(21)31-16-19-7-10-22(30)11-8-19/h4-13,15,21,26-28,31-33H,14,16-17H2,1-3H3
InChIKeyJJYQOKKOQNSQFE-UHFFFAOYSA-N
XLogP4.50
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.11
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[6-[[2-[(4-chlorophenyl)methylamino]oxetan-3-yl]methyl]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-methylbenzenesulfonamide?
The IUPAC name of N-[6-[[2-[(4-chlorophenyl)methylamino]oxetan-3-yl]methyl]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-methylbenzenesulfonamide (CID 143035355) is N-[6-[[2-[(4-chlorophenyl)methylamino]oxetan-3-yl]methyl]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-methylbenzenesulfonamide.
What is the SMILES notation for N-[6-[[2-[(4-chlorophenyl)methylamino]oxetan-3-yl]methyl]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-methylbenzenesulfonamide?
The canonical SMILES for N-[6-[[2-[(4-chlorophenyl)methylamino]oxetan-3-yl]methyl]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-methylbenzenesulfonamide is Cc1cccc(S(=O)(=O)NC2c3cc(CC4COC4NCc4ccc(Cl)cc4)ccc3OC(C)(C)C2O)c1.
What is the InChIKey of N-[6-[[2-[(4-chlorophenyl)methylamino]oxetan-3-yl]methyl]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-methylbenzenesulfonamide?
The InChIKey is JJYQOKKOQNSQFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClN2O5S/c1-18-5-4-6-23(13-18)38(34,35)32-26-24-15-20(9-12-25(24)37-29(2,3)27(26)33)14-21-17-36-28(21)31-16-19-7-10-22(30)11-8-19/h4-13,15,21,26-28,31-33H,14,16-17H2,1-3H3.
What are the key properties of N-[6-[[2-[(4-chlorophenyl)methylamino]oxetan-3-yl]methyl]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-methylbenzenesulfonamide?
N-[6-[[2-[(4-chlorophenyl)methylamino]oxetan-3-yl]methyl]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-methylbenzenesulfonamide has a molecular weight of 557.11 g/mol, XLogP of 4.50, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[[2-[(4-chlorophenyl)methylamino]oxetan-3-yl]methyl]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-methylbenzenesulfonamide is sourced from PubChem (CID 143035355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).