3,3-dimethyl-N-[3-[(propan-2-ylamino)methyl]phenyl]butane-1-sulfonamide

C16H28N2O2S — CID 106911409

IUPAC3,3-dimethyl-N-[3-[(propan-2-ylamino)methyl]phenyl]butane-1-sulfonamide
SMILESCC(C)NCc1cccc(NS(=O)(=O)CCC(C)(C)C)c1
InChIInChI=1S/C16H28N2O2S/c1-13(2)17-12-14-7-6-8-15(11-14)18-21(19,20)10-9-16(3,4)5/h6-8,11,13,17-18H,9-10,12H2,1-5H3
InChIKeyICPOVXFKQCKHAT-UHFFFAOYSA-N
MW312.48 g/mol
LogP3.36
Rot. Bonds7

About 3,3-dimethyl-N-[3-[(propan-2-ylamino)methyl]phenyl]butane-1-sulfonamide

3,3-dimethyl-N-[3-[(propan-2-ylamino)methyl]phenyl]butane-1-sulfonamide (PubChem CID 106911409) has the molecular formula C16H28N2O2S and a molecular weight of 312.48 g/mol. Its IUPAC name is 3,3-dimethyl-N-[3-[(propan-2-ylamino)methyl]phenyl]butane-1-sulfonamide.

Molecular Properties

Compound Name3,3-dimethyl-N-[3-[(propan-2-ylamino)methyl]phenyl]butane-1-sulfonamide
PubChem CID106911409
Molecular FormulaC16H28N2O2S
Molecular Weight312.48 g/mol
Exact Mass312.19
IUPAC Name3,3-dimethyl-N-[3-[(propan-2-ylamino)methyl]phenyl]butane-1-sulfonamide
SMILESCC(C)NCc1cccc(NS(=O)(=O)CCC(C)(C)C)c1
InChIInChI=1S/C16H28N2O2S/c1-13(2)17-12-14-7-6-8-15(11-14)18-21(19,20)10-9-16(3,4)5/h6-8,11,13,17-18H,9-10,12H2,1-5H3
InChIKeyICPOVXFKQCKHAT-UHFFFAOYSA-N
XLogP3.36
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.48
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2,2-dimethyl-N-[3-[(propan-2-ylamino)methyl]phenyl]propane-1-sulfonamide
CID 106911370
3,3-dimethyl-N-[3-(methylaminomethyl)phenyl]butane-1-sulfonamide
CID 103521428
3-(3,3-dimethylbutylsulfonylamino)benzenesulfonamide
CID 103727879
1-(oxolan-2-yl)-N-[3-[(propan-2-ylamino)methyl]phenyl]methanesulfonamide
CID 106911397
2,2-dimethyl-N-[4-[(propan-2-ylamino)methyl]phenyl]propane-1-sulfonamide
CID 106911188
N-(2-methoxyethylsulfamoyl)-3-[(propan-2-ylamino)methyl]aniline
CID 106911371
N-[4-(chloromethyl)phenyl]-3,3-dimethylbutane-1-sulfonamide
CID 103521723
N-(6-bromonaphthalen-2-yl)-3,3-dimethylbutane-1-sulfonamide
CID 103521261
N-[[3-(1,1-difluoroethyl)phenyl]methyl]propan-2-amine
CID 116992438
3-(aminomethyl)-N-(propan-2-ylsulfamoyl)aniline
CID 114803317
N-[3-[(cyclopropylamino)methyl]phenyl]-2-methylpropane-1-sulfonamide
CID 106911358
N-[3-(3-bromopropyl)phenyl]-3-methylbutane-1-sulfonamide
CID 113397929

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-N-[3-[(propan-2-ylamino)methyl]phenyl]butane-1-sulfonamide?
The IUPAC name of 3,3-dimethyl-N-[3-[(propan-2-ylamino)methyl]phenyl]butane-1-sulfonamide (CID 106911409) is 3,3-dimethyl-N-[3-[(propan-2-ylamino)methyl]phenyl]butane-1-sulfonamide.
What is the SMILES notation for 3,3-dimethyl-N-[3-[(propan-2-ylamino)methyl]phenyl]butane-1-sulfonamide?
The canonical SMILES for 3,3-dimethyl-N-[3-[(propan-2-ylamino)methyl]phenyl]butane-1-sulfonamide is CC(C)NCc1cccc(NS(=O)(=O)CCC(C)(C)C)c1.
What is the InChIKey of 3,3-dimethyl-N-[3-[(propan-2-ylamino)methyl]phenyl]butane-1-sulfonamide?
The InChIKey is ICPOVXFKQCKHAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O2S/c1-13(2)17-12-14-7-6-8-15(11-14)18-21(19,20)10-9-16(3,4)5/h6-8,11,13,17-18H,9-10,12H2,1-5H3.
What are the key properties of 3,3-dimethyl-N-[3-[(propan-2-ylamino)methyl]phenyl]butane-1-sulfonamide?
3,3-dimethyl-N-[3-[(propan-2-ylamino)methyl]phenyl]butane-1-sulfonamide has a molecular weight of 312.48 g/mol, XLogP of 3.36, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-N-[3-[(propan-2-ylamino)methyl]phenyl]butane-1-sulfonamide is sourced from PubChem (CID 106911409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).