4-[3,3-dimethyl-2-(propylamino)butyl]-N-methylbenzenesulfonamide

C16H28N2O2S — CID 63201770

IUPAC4-[3,3-dimethyl-2-(propylamino)butyl]-N-methylbenzenesulfonamide
SMILESCCCNC(Cc1ccc(S(=O)(=O)NC)cc1)C(C)(C)C
InChIInChI=1S/C16H28N2O2S/c1-6-11-18-15(16(2,3)4)12-13-7-9-14(10-8-13)21(19,20)17-5/h7-10,15,17-18H,6,11-12H2,1-5H3
InChIKeyCJCBTILWTNVDQI-UHFFFAOYSA-N
MW312.48 g/mol
LogP2.55
Rot. Bonds7

About 4-[3,3-dimethyl-2-(propylamino)butyl]-N-methylbenzenesulfonamide

4-[3,3-dimethyl-2-(propylamino)butyl]-N-methylbenzenesulfonamide (PubChem CID 63201770) has the molecular formula C16H28N2O2S and a molecular weight of 312.48 g/mol. Its IUPAC name is 4-[3,3-dimethyl-2-(propylamino)butyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-[3,3-dimethyl-2-(propylamino)butyl]-N-methylbenzenesulfonamide
PubChem CID63201770
Molecular FormulaC16H28N2O2S
Molecular Weight312.48 g/mol
Exact Mass312.19
IUPAC Name4-[3,3-dimethyl-2-(propylamino)butyl]-N-methylbenzenesulfonamide
SMILESCCCNC(Cc1ccc(S(=O)(=O)NC)cc1)C(C)(C)C
InChIInChI=1S/C16H28N2O2S/c1-6-11-18-15(16(2,3)4)12-13-7-9-14(10-8-13)21(19,20)17-5/h7-10,15,17-18H,6,11-12H2,1-5H3
InChIKeyCJCBTILWTNVDQI-UHFFFAOYSA-N
XLogP2.55
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 ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-methyl-4-(2-methylpropyl)benzenesulfonamide
CID 19684296
1-[4-(difluoromethylsulfonyl)phenyl]-N,3,3-trimethylbutan-2-amine
CID 63198472
N-ethyl-4-[2-(propylamino)butyl]benzenesulfonamide
CID 63202263
4-[2-(propylamino)propyl]benzenesulfonamide
CID 55219921
4-(2-chloropropyl)-N-propylbenzenesulfonamide
CID 55220389
N-(1-amino-4,4-dimethylpentan-3-yl)-4-propylbenzenesulfonamide
CID 106357501
1-(4-fluorophenyl)-3-methoxy-3-methyl-N-propylbutan-2-amine
CID 79198282
N-methyl-4-(2,3,3-trimethylbutylamino)benzenesulfonamide
CID 83144551
4-butan-2-yl-N-methylbenzenesulfonamide
CID 19684297
1-(4-iodophenyl)-N,3,3-trimethylbutan-2-amine
CID 65478318
1-(5-bromo-3-pyridinyl)-3,3-dimethyl-N-propylbutan-2-amine
CID 104801436
N-methyl-3-[1-(propylamino)ethyl]benzenesulfonamide
CID 43506750

Frequently Asked Questions

What is the IUPAC name of 4-[3,3-dimethyl-2-(propylamino)butyl]-N-methylbenzenesulfonamide?
The IUPAC name of 4-[3,3-dimethyl-2-(propylamino)butyl]-N-methylbenzenesulfonamide (CID 63201770) is 4-[3,3-dimethyl-2-(propylamino)butyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-[3,3-dimethyl-2-(propylamino)butyl]-N-methylbenzenesulfonamide?
The canonical SMILES for 4-[3,3-dimethyl-2-(propylamino)butyl]-N-methylbenzenesulfonamide is CCCNC(Cc1ccc(S(=O)(=O)NC)cc1)C(C)(C)C.
What is the InChIKey of 4-[3,3-dimethyl-2-(propylamino)butyl]-N-methylbenzenesulfonamide?
The InChIKey is CJCBTILWTNVDQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O2S/c1-6-11-18-15(16(2,3)4)12-13-7-9-14(10-8-13)21(19,20)17-5/h7-10,15,17-18H,6,11-12H2,1-5H3.
What are the key properties of 4-[3,3-dimethyl-2-(propylamino)butyl]-N-methylbenzenesulfonamide?
4-[3,3-dimethyl-2-(propylamino)butyl]-N-methylbenzenesulfonamide has a molecular weight of 312.48 g/mol, XLogP of 2.55, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,3-dimethyl-2-(propylamino)butyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 63201770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).