N-[(3S)-4-(4-ethoxyphenyl)-3-phenylbutyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide

C33H45NO3S — CID 166439654

IUPACN-[(3S)-4-(4-ethoxyphenyl)-3-phenylbutyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide
SMILESCCOc1ccc(C[C@@H](CCNS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)c2ccccc2)cc1
InChIInChI=1S/C33H45NO3S/c1-8-37-30-16-14-26(15-17-30)20-28(27-12-10-9-11-13-27)18-19-34-38(35,36)33-31(24(4)5)21-29(23(2)3)22-32(33)25(6)7/h9-17,21-25,28,34H,8,18-20H2,1-7H3/t28-/m1/s1
InChIKeyMFKSOBBPVHZEHN-MUUNZHRXSA-N
MW535.79 g/mol
LogP8.15
Rot. Bonds13

About N-[(3S)-4-(4-ethoxyphenyl)-3-phenylbutyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide

N-[(3S)-4-(4-ethoxyphenyl)-3-phenylbutyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide (PubChem CID 166439654) has the molecular formula C33H45NO3S and a molecular weight of 535.79 g/mol. Its IUPAC name is N-[(3S)-4-(4-ethoxyphenyl)-3-phenylbutyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(3S)-4-(4-ethoxyphenyl)-3-phenylbutyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide
PubChem CID166439654
Molecular FormulaC33H45NO3S
Molecular Weight535.79 g/mol
Exact Mass535.31
IUPAC NameN-[(3S)-4-(4-ethoxyphenyl)-3-phenylbutyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide
SMILESCCOc1ccc(C[C@@H](CCNS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)c2ccccc2)cc1
InChIInChI=1S/C33H45NO3S/c1-8-37-30-16-14-26(15-17-30)20-28(27-12-10-9-11-13-27)18-19-34-38(35,36)33-31(24(4)5)21-29(23(2)3)22-32(33)25(6)7/h9-17,21-25,28,34H,8,18-20H2,1-7H3/t28-/m1/s1
InChIKeyMFKSOBBPVHZEHN-MUUNZHRXSA-N
XLogP8.15
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.79
LogP ≤ 58.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3,3-diphenylpropyl)-4-ethoxybenzenesulfonamide
CID 7938232
N-(3-chloropropyl)-2,4,6-tri(propan-2-yl)benzenesulfonamide
CID 3407313
3-(4-ethoxyphenyl)-2-phenylpropanoic acid
CID 20994053
2,4,6-tri(propan-2-yl)-N-(pyridin-1-ium-2-ylmethyl)benzenesulfonamide
CID 4754046
N-[4-(hydroxymethyl)phenyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide
CID 4677892
1-(2-chloroethoxy)-4-(2-phenylbutyl)benzene
CID 90423215
N-benzhydryl-2-(4-ethoxyphenyl)acetamide
CID 26735218
(1S)-N-[(4-ethoxyphenyl)methyl]-1-phenylethanamine
CID 927372
N-[(4-fluorophenyl)-phenylmethyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide
CID 134927249
1-ethoxy-4-[2-[4-[2-[4-[(2S)-2-phenylpropyl]phenyl]ethyl]phenyl]ethenyl]benzene
CID 58699069
3-(4-methoxyphenyl)-2-phenyl-N-(propylsulfamoyl)propan-1-amine
CID 110627484
1-(2-bromopropyl)-4-ethoxybenzene
CID 82254885

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-4-(4-ethoxyphenyl)-3-phenylbutyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide?
The IUPAC name of N-[(3S)-4-(4-ethoxyphenyl)-3-phenylbutyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide (CID 166439654) is N-[(3S)-4-(4-ethoxyphenyl)-3-phenylbutyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide.
What is the SMILES notation for N-[(3S)-4-(4-ethoxyphenyl)-3-phenylbutyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide?
The canonical SMILES for N-[(3S)-4-(4-ethoxyphenyl)-3-phenylbutyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide is CCOc1ccc(C[C@@H](CCNS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)c2ccccc2)cc1.
What is the InChIKey of N-[(3S)-4-(4-ethoxyphenyl)-3-phenylbutyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide?
The InChIKey is MFKSOBBPVHZEHN-MUUNZHRXSA-N. The full InChI is InChI=1S/C33H45NO3S/c1-8-37-30-16-14-26(15-17-30)20-28(27-12-10-9-11-13-27)18-19-34-38(35,36)33-31(24(4)5)21-29(23(2)3)22-32(33)25(6)7/h9-17,21-25,28,34H,8,18-20H2,1-7H3/t28-/m1/s1.
What are the key properties of N-[(3S)-4-(4-ethoxyphenyl)-3-phenylbutyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide?
N-[(3S)-4-(4-ethoxyphenyl)-3-phenylbutyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide has a molecular weight of 535.79 g/mol, XLogP of 8.15, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-4-(4-ethoxyphenyl)-3-phenylbutyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide is sourced from PubChem (CID 166439654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).