N-(3-methoxy-2,2-dimethyl-6-phenylmethoxy-3,4-dihydrochromen-4-yl)-N-methylmethanesulfonamide

C21H27NO5S — CID 19593330

IUPACN-(3-methoxy-2,2-dimethyl-6-phenylmethoxy-3,4-dihydrochromen-4-yl)-N-methylmethanesulfonamide
SMILESCOC1C(N(C)S(C)(=O)=O)c2cc(OCc3ccccc3)ccc2OC1(C)C
InChIInChI=1S/C21H27NO5S/c1-21(2)20(25-4)19(22(3)28(5,23)24)17-13-16(11-12-18(17)27-21)26-14-15-9-7-6-8-10-15/h6-13,19-20H,14H2,1-5H3
InChIKeyHTNJZOFLHSGCQT-UHFFFAOYSA-N
MW405.52 g/mol
LogP3.38
Rot. Bonds6

About N-(3-methoxy-2,2-dimethyl-6-phenylmethoxy-3,4-dihydrochromen-4-yl)-N-methylmethanesulfonamide

N-(3-methoxy-2,2-dimethyl-6-phenylmethoxy-3,4-dihydrochromen-4-yl)-N-methylmethanesulfonamide (PubChem CID 19593330) has the molecular formula C21H27NO5S and a molecular weight of 405.52 g/mol. Its IUPAC name is N-(3-methoxy-2,2-dimethyl-6-phenylmethoxy-3,4-dihydrochromen-4-yl)-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-(3-methoxy-2,2-dimethyl-6-phenylmethoxy-3,4-dihydrochromen-4-yl)-N-methylmethanesulfonamide
PubChem CID19593330
Molecular FormulaC21H27NO5S
Molecular Weight405.52 g/mol
Exact Mass405.16
IUPAC NameN-(3-methoxy-2,2-dimethyl-6-phenylmethoxy-3,4-dihydrochromen-4-yl)-N-methylmethanesulfonamide
SMILESCOC1C(N(C)S(C)(=O)=O)c2cc(OCc3ccccc3)ccc2OC1(C)C
InChIInChI=1S/C21H27NO5S/c1-21(2)20(25-4)19(22(3)28(5,23)24)17-13-16(11-12-18(17)27-21)26-14-15-9-7-6-8-10-15/h6-13,19-20H,14H2,1-5H3
InChIKeyHTNJZOFLHSGCQT-UHFFFAOYSA-N
XLogP3.38
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-methoxy-2,2-dimethyl-6-phenylmethoxy-3,4-dihydrochromen-4-yl)-N-methylmethanesulfonamide?
The IUPAC name of N-(3-methoxy-2,2-dimethyl-6-phenylmethoxy-3,4-dihydrochromen-4-yl)-N-methylmethanesulfonamide (CID 19593330) is N-(3-methoxy-2,2-dimethyl-6-phenylmethoxy-3,4-dihydrochromen-4-yl)-N-methylmethanesulfonamide.
What is the SMILES notation for N-(3-methoxy-2,2-dimethyl-6-phenylmethoxy-3,4-dihydrochromen-4-yl)-N-methylmethanesulfonamide?
The canonical SMILES for N-(3-methoxy-2,2-dimethyl-6-phenylmethoxy-3,4-dihydrochromen-4-yl)-N-methylmethanesulfonamide is COC1C(N(C)S(C)(=O)=O)c2cc(OCc3ccccc3)ccc2OC1(C)C.
What is the InChIKey of N-(3-methoxy-2,2-dimethyl-6-phenylmethoxy-3,4-dihydrochromen-4-yl)-N-methylmethanesulfonamide?
The InChIKey is HTNJZOFLHSGCQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO5S/c1-21(2)20(25-4)19(22(3)28(5,23)24)17-13-16(11-12-18(17)27-21)26-14-15-9-7-6-8-10-15/h6-13,19-20H,14H2,1-5H3.
What are the key properties of N-(3-methoxy-2,2-dimethyl-6-phenylmethoxy-3,4-dihydrochromen-4-yl)-N-methylmethanesulfonamide?
N-(3-methoxy-2,2-dimethyl-6-phenylmethoxy-3,4-dihydrochromen-4-yl)-N-methylmethanesulfonamide has a molecular weight of 405.52 g/mol, XLogP of 3.38, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxy-2,2-dimethyl-6-phenylmethoxy-3,4-dihydrochromen-4-yl)-N-methylmethanesulfonamide is sourced from PubChem (CID 19593330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).