N-pentan-2-yl-1-[3-[(propan-2-ylamino)methyl]phenyl]methanesulfonamide

C16H28N2O2S — CID 106046672

IUPACN-pentan-2-yl-1-[3-[(propan-2-ylamino)methyl]phenyl]methanesulfonamide
SMILESCCCC(C)NS(=O)(=O)Cc1cccc(CNC(C)C)c1
InChIInChI=1S/C16H28N2O2S/c1-5-7-14(4)18-21(19,20)12-16-9-6-8-15(10-16)11-17-13(2)3/h6,8-10,13-14,17-18H,5,7,11-12H2,1-4H3
InChIKeyDYHGYVDXLBYOLH-UHFFFAOYSA-N
MW312.48 g/mol
LogP2.79
Rot. Bonds9

About N-pentan-2-yl-1-[3-[(propan-2-ylamino)methyl]phenyl]methanesulfonamide

N-pentan-2-yl-1-[3-[(propan-2-ylamino)methyl]phenyl]methanesulfonamide (PubChem CID 106046672) has the molecular formula C16H28N2O2S and a molecular weight of 312.48 g/mol. Its IUPAC name is N-pentan-2-yl-1-[3-[(propan-2-ylamino)methyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-pentan-2-yl-1-[3-[(propan-2-ylamino)methyl]phenyl]methanesulfonamide
PubChem CID106046672
Molecular FormulaC16H28N2O2S
Molecular Weight312.48 g/mol
Exact Mass312.19
IUPAC NameN-pentan-2-yl-1-[3-[(propan-2-ylamino)methyl]phenyl]methanesulfonamide
SMILESCCCC(C)NS(=O)(=O)Cc1cccc(CNC(C)C)c1
InChIInChI=1S/C16H28N2O2S/c1-5-7-14(4)18-21(19,20)12-16-9-6-8-15(10-16)11-17-13(2)3/h6,8-10,13-14,17-18H,5,7,11-12H2,1-4H3
InChIKeyDYHGYVDXLBYOLH-UHFFFAOYSA-N
XLogP2.79
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.48
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(methylaminomethyl)phenyl]-N-(3-methylpentan-2-yl)methanesulfonamide
CID 106053780
3-(heptan-2-ylsulfamoylmethyl)benzenecarbothioamide
CID 61467887
N-(1-cyclobutylethyl)-1-[3-(ethylaminomethyl)phenyl]methanesulfonamide
CID 106084807
N-pentan-2-yl-3-(propylaminomethyl)benzenesulfonamide
CID 106046653
N-[(3-bromophenyl)methyl]pentan-2-amine
CID 43177710
1-(2-chlorophenyl)-N-pentan-2-ylmethanesulfonamide
CID 17257591
1-[3-(aminomethyl)phenyl]-N-(1-pyrrolidin-1-ylpropan-2-yl)methanesulfonamide
CID 61473582
N-(3-methylbutan-2-yl)-3-[(propan-2-ylamino)methyl]benzenesulfonamide
CID 106029965
1-(3-aminophenyl)-N-[(2S)-1-hydroxypropan-2-yl]methanesulfonamide
CID 107212663
[3-[(propan-2-ylsulfamoylamino)methyl]phenyl]methanol
CID 115969766
1-[3-(hydroxymethyl)phenyl]-N-pentan-3-ylmethanesulfonamide
CID 114132230
2-[3-[(propan-2-ylamino)methyl]phenoxy]pentanoic acid
CID 83038303

Frequently Asked Questions

What is the IUPAC name of N-pentan-2-yl-1-[3-[(propan-2-ylamino)methyl]phenyl]methanesulfonamide?
The IUPAC name of N-pentan-2-yl-1-[3-[(propan-2-ylamino)methyl]phenyl]methanesulfonamide (CID 106046672) is N-pentan-2-yl-1-[3-[(propan-2-ylamino)methyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-pentan-2-yl-1-[3-[(propan-2-ylamino)methyl]phenyl]methanesulfonamide?
The canonical SMILES for N-pentan-2-yl-1-[3-[(propan-2-ylamino)methyl]phenyl]methanesulfonamide is CCCC(C)NS(=O)(=O)Cc1cccc(CNC(C)C)c1.
What is the InChIKey of N-pentan-2-yl-1-[3-[(propan-2-ylamino)methyl]phenyl]methanesulfonamide?
The InChIKey is DYHGYVDXLBYOLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O2S/c1-5-7-14(4)18-21(19,20)12-16-9-6-8-15(10-16)11-17-13(2)3/h6,8-10,13-14,17-18H,5,7,11-12H2,1-4H3.
What are the key properties of N-pentan-2-yl-1-[3-[(propan-2-ylamino)methyl]phenyl]methanesulfonamide?
N-pentan-2-yl-1-[3-[(propan-2-ylamino)methyl]phenyl]methanesulfonamide has a molecular weight of 312.48 g/mol, XLogP of 2.79, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-pentan-2-yl-1-[3-[(propan-2-ylamino)methyl]phenyl]methanesulfonamide is sourced from PubChem (CID 106046672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).