1-[3-[(3R,4R)-1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]-N-(2,2-dimethyloxan-4-yl)-N-methylmethanesulfonamide

C29H40N2O6S — CID 150498963

IUPAC1-[3-[(3R,4R)-1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]-N-(2,2-dimethyloxan-4-yl)-N-methylmethanesulfonamide
SMILESCO[C@@H]1CN(C(=O)c2cc(C)ccc2C)C[C@H]1Oc1cccc(CS(=O)(=O)N(C)C2CCOC(C)(C)C2)c1
InChIInChI=1S/C29H40N2O6S/c1-20-10-11-21(2)25(14-20)28(32)31-17-26(35-6)27(18-31)37-24-9-7-8-22(15-24)19-38(33,34)30(5)23-12-13-36-29(3,4)16-23/h7-11,14-15,23,26-27H,12-13,16-19H2,1-6H3/t23?,26-,27-/m1/s1
InChIKeyHXJWWDAVYDSYCV-NQZVWMNDSA-N
MW544.71 g/mol
LogP3.94
Rot. Bonds8

About 1-[3-[(3R,4R)-1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]-N-(2,2-dimethyloxan-4-yl)-N-methylmethanesulfonamide

1-[3-[(3R,4R)-1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]-N-(2,2-dimethyloxan-4-yl)-N-methylmethanesulfonamide (PubChem CID 150498963) has the molecular formula C29H40N2O6S and a molecular weight of 544.71 g/mol. Its IUPAC name is 1-[3-[(3R,4R)-1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]-N-(2,2-dimethyloxan-4-yl)-N-methylmethanesulfonamide.

Molecular Properties

Compound Name1-[3-[(3R,4R)-1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]-N-(2,2-dimethyloxan-4-yl)-N-methylmethanesulfonamide
PubChem CID150498963
Molecular FormulaC29H40N2O6S
Molecular Weight544.71 g/mol
Exact Mass544.26
IUPAC Name1-[3-[(3R,4R)-1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]-N-(2,2-dimethyloxan-4-yl)-N-methylmethanesulfonamide
SMILESCO[C@@H]1CN(C(=O)c2cc(C)ccc2C)C[C@H]1Oc1cccc(CS(=O)(=O)N(C)C2CCOC(C)(C)C2)c1
InChIInChI=1S/C29H40N2O6S/c1-20-10-11-21(2)25(14-20)28(32)31-17-26(35-6)27(18-31)37-24-9-7-8-22(15-24)19-38(33,34)30(5)23-12-13-36-29(3,4)16-23/h7-11,14-15,23,26-27H,12-13,16-19H2,1-6H3/t23?,26-,27-/m1/s1
InChIKeyHXJWWDAVYDSYCV-NQZVWMNDSA-N
XLogP3.94
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.71
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3R,4R)-1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]-N-(2,2-dimethyloxan-4-yl)-N-methylmethanesulfonamide?
The IUPAC name of 1-[3-[(3R,4R)-1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]-N-(2,2-dimethyloxan-4-yl)-N-methylmethanesulfonamide (CID 150498963) is 1-[3-[(3R,4R)-1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]-N-(2,2-dimethyloxan-4-yl)-N-methylmethanesulfonamide.
What is the SMILES notation for 1-[3-[(3R,4R)-1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]-N-(2,2-dimethyloxan-4-yl)-N-methylmethanesulfonamide?
The canonical SMILES for 1-[3-[(3R,4R)-1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]-N-(2,2-dimethyloxan-4-yl)-N-methylmethanesulfonamide is CO[C@@H]1CN(C(=O)c2cc(C)ccc2C)C[C@H]1Oc1cccc(CS(=O)(=O)N(C)C2CCOC(C)(C)C2)c1.
What is the InChIKey of 1-[3-[(3R,4R)-1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]-N-(2,2-dimethyloxan-4-yl)-N-methylmethanesulfonamide?
The InChIKey is HXJWWDAVYDSYCV-NQZVWMNDSA-N. The full InChI is InChI=1S/C29H40N2O6S/c1-20-10-11-21(2)25(14-20)28(32)31-17-26(35-6)27(18-31)37-24-9-7-8-22(15-24)19-38(33,34)30(5)23-12-13-36-29(3,4)16-23/h7-11,14-15,23,26-27H,12-13,16-19H2,1-6H3/t23?,26-,27-/m1/s1.
What are the key properties of 1-[3-[(3R,4R)-1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]-N-(2,2-dimethyloxan-4-yl)-N-methylmethanesulfonamide?
1-[3-[(3R,4R)-1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]-N-(2,2-dimethyloxan-4-yl)-N-methylmethanesulfonamide has a molecular weight of 544.71 g/mol, XLogP of 3.94, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3R,4R)-1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]-N-(2,2-dimethyloxan-4-yl)-N-methylmethanesulfonamide is sourced from PubChem (CID 150498963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).