4-methoxy-2-methyl-5-propan-2-yl-N-[(3-propan-2-yloxyphenyl)methyl]benzenesulfonamide

C21H29NO4S — CID 100530456

IUPAC4-methoxy-2-methyl-5-propan-2-yl-N-[(3-propan-2-yloxyphenyl)methyl]benzenesulfonamide
SMILESCOc1cc(C)c(S(=O)(=O)NCc2cccc(OC(C)C)c2)cc1C(C)C
InChIInChI=1S/C21H29NO4S/c1-14(2)19-12-21(16(5)10-20(19)25-6)27(23,24)22-13-17-8-7-9-18(11-17)26-15(3)4/h7-12,14-15,22H,13H2,1-6H3
InChIKeyNXZDBMLYHJZMQT-UHFFFAOYSA-N
MW391.53 g/mol
LogP4.39
Rot. Bonds8

About 4-methoxy-2-methyl-5-propan-2-yl-N-[(3-propan-2-yloxyphenyl)methyl]benzenesulfonamide

4-methoxy-2-methyl-5-propan-2-yl-N-[(3-propan-2-yloxyphenyl)methyl]benzenesulfonamide (PubChem CID 100530456) has the molecular formula C21H29NO4S and a molecular weight of 391.53 g/mol. Its IUPAC name is 4-methoxy-2-methyl-5-propan-2-yl-N-[(3-propan-2-yloxyphenyl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methoxy-2-methyl-5-propan-2-yl-N-[(3-propan-2-yloxyphenyl)methyl]benzenesulfonamide
PubChem CID100530456
Molecular FormulaC21H29NO4S
Molecular Weight391.53 g/mol
Exact Mass391.18
IUPAC Name4-methoxy-2-methyl-5-propan-2-yl-N-[(3-propan-2-yloxyphenyl)methyl]benzenesulfonamide
SMILESCOc1cc(C)c(S(=O)(=O)NCc2cccc(OC(C)C)c2)cc1C(C)C
InChIInChI=1S/C21H29NO4S/c1-14(2)19-12-21(16(5)10-20(19)25-6)27(23,24)22-13-17-8-7-9-18(11-17)26-15(3)4/h7-12,14-15,22H,13H2,1-6H3
InChIKeyNXZDBMLYHJZMQT-UHFFFAOYSA-N
XLogP4.39
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.53
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-ethoxy-2-methyl-5-propan-2-yl-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 6461722
4-methoxy-2-methyl-5-propan-2-yl-N-(3-propan-2-yloxypropyl)benzenesulfonamide
CID 99839747
4-methoxy-2-methyl-N-[3-(4-methylphenyl)propyl]-5-propan-2-ylbenzenesulfonamide
CID 100557539
4-methoxy-2-methyl-N-[(1R)-1-(2-methylphenyl)ethyl]-5-propan-2-ylbenzenesulfonamide
CID 100647223
N-[(2R)-2-(ethylamino)propyl]-4-methoxy-2-methyl-5-propan-2-ylbenzenesulfonamide
CID 120713955
N-(2-amino-2-cyclopropylethyl)-4-methoxy-2-methyl-5-propan-2-ylbenzenesulfonamide
CID 120713290
N-[2-(4-fluorophenoxy)ethyl]-4-methoxy-2-methyl-5-propan-2-ylbenzenesulfonamide
CID 100563271
N-[2-(4-tert-butylphenoxy)ethyl]-4-methoxy-2-methyl-5-propan-2-ylbenzenesulfonamide
CID 100561505
2-methoxy-4-methyl-N-[(3-propan-2-yloxyphenyl)methyl]aniline
CID 61211307
N-(2-amino-2-ethylbutyl)-4-methoxy-2-methyl-5-propan-2-ylbenzenesulfonamide;hydrochloride
CID 120711916
N-[(3-methoxyphenyl)methyl]-2-methyl-5-methylsulfonylbenzenesulfonamide
CID 55915793
N-(4-ethylphenyl)-4-methoxy-2-methyl-5-propan-2-ylbenzenesulfonamide
CID 100535370

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-methyl-5-propan-2-yl-N-[(3-propan-2-yloxyphenyl)methyl]benzenesulfonamide?
The IUPAC name of 4-methoxy-2-methyl-5-propan-2-yl-N-[(3-propan-2-yloxyphenyl)methyl]benzenesulfonamide (CID 100530456) is 4-methoxy-2-methyl-5-propan-2-yl-N-[(3-propan-2-yloxyphenyl)methyl]benzenesulfonamide.
What is the SMILES notation for 4-methoxy-2-methyl-5-propan-2-yl-N-[(3-propan-2-yloxyphenyl)methyl]benzenesulfonamide?
The canonical SMILES for 4-methoxy-2-methyl-5-propan-2-yl-N-[(3-propan-2-yloxyphenyl)methyl]benzenesulfonamide is COc1cc(C)c(S(=O)(=O)NCc2cccc(OC(C)C)c2)cc1C(C)C.
What is the InChIKey of 4-methoxy-2-methyl-5-propan-2-yl-N-[(3-propan-2-yloxyphenyl)methyl]benzenesulfonamide?
The InChIKey is NXZDBMLYHJZMQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO4S/c1-14(2)19-12-21(16(5)10-20(19)25-6)27(23,24)22-13-17-8-7-9-18(11-17)26-15(3)4/h7-12,14-15,22H,13H2,1-6H3.
What are the key properties of 4-methoxy-2-methyl-5-propan-2-yl-N-[(3-propan-2-yloxyphenyl)methyl]benzenesulfonamide?
4-methoxy-2-methyl-5-propan-2-yl-N-[(3-propan-2-yloxyphenyl)methyl]benzenesulfonamide has a molecular weight of 391.53 g/mol, XLogP of 4.39, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-methyl-5-propan-2-yl-N-[(3-propan-2-yloxyphenyl)methyl]benzenesulfonamide is sourced from PubChem (CID 100530456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).