4-[2-(cyclopropylmethylamino)-5-methylsulfonylphenyl]-3,3-dimethylbutanamide

C17H26N2O3S — CID 91600848

IUPAC4-[2-(cyclopropylmethylamino)-5-methylsulfonylphenyl]-3,3-dimethylbutanamide
SMILESCC(C)(CC(N)=O)Cc1cc(S(C)(=O)=O)ccc1NCC1CC1
InChIInChI=1S/C17H26N2O3S/c1-17(2,10-16(18)20)9-13-8-14(23(3,21)22)6-7-15(13)19-11-12-4-5-12/h6-8,12,19H,4-5,9-11H2,1-3H3,(H2,18,20)
InChIKeyKFSAEIKIHAFLOR-UHFFFAOYSA-N
MW338.47 g/mol
LogP2.36
Rot. Bonds8

About 4-[2-(cyclopropylmethylamino)-5-methylsulfonylphenyl]-3,3-dimethylbutanamide

4-[2-(cyclopropylmethylamino)-5-methylsulfonylphenyl]-3,3-dimethylbutanamide (PubChem CID 91600848) has the molecular formula C17H26N2O3S and a molecular weight of 338.47 g/mol. Its IUPAC name is 4-[2-(cyclopropylmethylamino)-5-methylsulfonylphenyl]-3,3-dimethylbutanamide.

Molecular Properties

Compound Name4-[2-(cyclopropylmethylamino)-5-methylsulfonylphenyl]-3,3-dimethylbutanamide
PubChem CID91600848
Molecular FormulaC17H26N2O3S
Molecular Weight338.47 g/mol
Exact Mass338.17
IUPAC Name4-[2-(cyclopropylmethylamino)-5-methylsulfonylphenyl]-3,3-dimethylbutanamide
SMILESCC(C)(CC(N)=O)Cc1cc(S(C)(=O)=O)ccc1NCC1CC1
InChIInChI=1S/C17H26N2O3S/c1-17(2,10-16(18)20)9-13-8-14(23(3,21)22)6-7-15(13)19-11-12-4-5-12/h6-8,12,19H,4-5,9-11H2,1-3H3,(H2,18,20)
InChIKeyKFSAEIKIHAFLOR-UHFFFAOYSA-N
XLogP2.36
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.47
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(cyclopropylmethylamino)-5-methylsulfonylphenyl]-3,3-dimethylbutanamide?
The IUPAC name of 4-[2-(cyclopropylmethylamino)-5-methylsulfonylphenyl]-3,3-dimethylbutanamide (CID 91600848) is 4-[2-(cyclopropylmethylamino)-5-methylsulfonylphenyl]-3,3-dimethylbutanamide.
What is the SMILES notation for 4-[2-(cyclopropylmethylamino)-5-methylsulfonylphenyl]-3,3-dimethylbutanamide?
The canonical SMILES for 4-[2-(cyclopropylmethylamino)-5-methylsulfonylphenyl]-3,3-dimethylbutanamide is CC(C)(CC(N)=O)Cc1cc(S(C)(=O)=O)ccc1NCC1CC1.
What is the InChIKey of 4-[2-(cyclopropylmethylamino)-5-methylsulfonylphenyl]-3,3-dimethylbutanamide?
The InChIKey is KFSAEIKIHAFLOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O3S/c1-17(2,10-16(18)20)9-13-8-14(23(3,21)22)6-7-15(13)19-11-12-4-5-12/h6-8,12,19H,4-5,9-11H2,1-3H3,(H2,18,20).
What are the key properties of 4-[2-(cyclopropylmethylamino)-5-methylsulfonylphenyl]-3,3-dimethylbutanamide?
4-[2-(cyclopropylmethylamino)-5-methylsulfonylphenyl]-3,3-dimethylbutanamide has a molecular weight of 338.47 g/mol, XLogP of 2.36, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(cyclopropylmethylamino)-5-methylsulfonylphenyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 91600848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).