N-[3-[4-[2-(4-butoxy-3,5-dichlorophenyl)propan-2-yl]phenoxy]-3,3-difluoropropyl]methanesulfonamide

C23H29Cl2F2NO4S — CID 167608327

IUPACN-[3-[4-[2-(4-butoxy-3,5-dichlorophenyl)propan-2-yl]phenoxy]-3,3-difluoropropyl]methanesulfonamide
SMILESCCCCOc1c(Cl)cc(C(C)(C)c2ccc(OC(F)(F)CCNS(C)(=O)=O)cc2)cc1Cl
InChIInChI=1S/C23H29Cl2F2NO4S/c1-5-6-13-31-21-19(24)14-17(15-20(21)25)22(2,3)16-7-9-18(10-8-16)32-23(26,27)11-12-28-33(4,29)30/h7-10,14-15,28H,5-6,11-13H2,1-4H3
InChIKeyBOZCANPBUJKBGK-UHFFFAOYSA-N
MW524.46 g/mol
LogP6.41
Rot. Bonds12

About N-[3-[4-[2-(4-butoxy-3,5-dichlorophenyl)propan-2-yl]phenoxy]-3,3-difluoropropyl]methanesulfonamide

N-[3-[4-[2-(4-butoxy-3,5-dichlorophenyl)propan-2-yl]phenoxy]-3,3-difluoropropyl]methanesulfonamide (PubChem CID 167608327) has the molecular formula C23H29Cl2F2NO4S and a molecular weight of 524.46 g/mol. Its IUPAC name is N-[3-[4-[2-(4-butoxy-3,5-dichlorophenyl)propan-2-yl]phenoxy]-3,3-difluoropropyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[4-[2-(4-butoxy-3,5-dichlorophenyl)propan-2-yl]phenoxy]-3,3-difluoropropyl]methanesulfonamide
PubChem CID167608327
Molecular FormulaC23H29Cl2F2NO4S
Molecular Weight524.46 g/mol
Exact Mass523.12
IUPAC NameN-[3-[4-[2-(4-butoxy-3,5-dichlorophenyl)propan-2-yl]phenoxy]-3,3-difluoropropyl]methanesulfonamide
SMILESCCCCOc1c(Cl)cc(C(C)(C)c2ccc(OC(F)(F)CCNS(C)(=O)=O)cc2)cc1Cl
InChIInChI=1S/C23H29Cl2F2NO4S/c1-5-6-13-31-21-19(24)14-17(15-20(21)25)22(2,3)16-7-9-18(10-8-16)32-23(26,27)11-12-28-33(4,29)30/h7-10,14-15,28H,5-6,11-13H2,1-4H3
InChIKeyBOZCANPBUJKBGK-UHFFFAOYSA-N
XLogP6.41
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.46
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[2-(4-butoxy-3,5-dichlorophenyl)propan-2-yl]phenoxy]-3,3-difluoropropyl]methanesulfonamide?
The IUPAC name of N-[3-[4-[2-(4-butoxy-3,5-dichlorophenyl)propan-2-yl]phenoxy]-3,3-difluoropropyl]methanesulfonamide (CID 167608327) is N-[3-[4-[2-(4-butoxy-3,5-dichlorophenyl)propan-2-yl]phenoxy]-3,3-difluoropropyl]methanesulfonamide.
What is the SMILES notation for N-[3-[4-[2-(4-butoxy-3,5-dichlorophenyl)propan-2-yl]phenoxy]-3,3-difluoropropyl]methanesulfonamide?
The canonical SMILES for N-[3-[4-[2-(4-butoxy-3,5-dichlorophenyl)propan-2-yl]phenoxy]-3,3-difluoropropyl]methanesulfonamide is CCCCOc1c(Cl)cc(C(C)(C)c2ccc(OC(F)(F)CCNS(C)(=O)=O)cc2)cc1Cl.
What is the InChIKey of N-[3-[4-[2-(4-butoxy-3,5-dichlorophenyl)propan-2-yl]phenoxy]-3,3-difluoropropyl]methanesulfonamide?
The InChIKey is BOZCANPBUJKBGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29Cl2F2NO4S/c1-5-6-13-31-21-19(24)14-17(15-20(21)25)22(2,3)16-7-9-18(10-8-16)32-23(26,27)11-12-28-33(4,29)30/h7-10,14-15,28H,5-6,11-13H2,1-4H3.
What are the key properties of N-[3-[4-[2-(4-butoxy-3,5-dichlorophenyl)propan-2-yl]phenoxy]-3,3-difluoropropyl]methanesulfonamide?
N-[3-[4-[2-(4-butoxy-3,5-dichlorophenyl)propan-2-yl]phenoxy]-3,3-difluoropropyl]methanesulfonamide has a molecular weight of 524.46 g/mol, XLogP of 6.41, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[2-(4-butoxy-3,5-dichlorophenyl)propan-2-yl]phenoxy]-3,3-difluoropropyl]methanesulfonamide is sourced from PubChem (CID 167608327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).