3,3-dimethyl-N-[[4-(2-pyrrolidin-1-ylsulfonyl-3-pyridinyl)phenyl]methyl]butan-1-amine

C22H31N3O2S — CID 53465710

IUPAC3,3-dimethyl-N-[[4-(2-pyrrolidin-1-ylsulfonyl-3-pyridinyl)phenyl]methyl]butan-1-amine
SMILESCC(C)(C)CCNCc1ccc(-c2cccnc2S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C22H31N3O2S/c1-22(2,3)12-14-23-17-18-8-10-19(11-9-18)20-7-6-13-24-21(20)28(26,27)25-15-4-5-16-25/h6-11,13,23H,4-5,12,14-17H2,1-3H3
InChIKeyOZDYNHVVZWVNHC-UHFFFAOYSA-N
MW401.58 g/mol
LogP4.06
Rot. Bonds7

About 3,3-dimethyl-N-[[4-(2-pyrrolidin-1-ylsulfonyl-3-pyridinyl)phenyl]methyl]butan-1-amine

3,3-dimethyl-N-[[4-(2-pyrrolidin-1-ylsulfonyl-3-pyridinyl)phenyl]methyl]butan-1-amine (PubChem CID 53465710) has the molecular formula C22H31N3O2S and a molecular weight of 401.58 g/mol. Its IUPAC name is 3,3-dimethyl-N-[[4-(2-pyrrolidin-1-ylsulfonyl-3-pyridinyl)phenyl]methyl]butan-1-amine.

Molecular Properties

Compound Name3,3-dimethyl-N-[[4-(2-pyrrolidin-1-ylsulfonyl-3-pyridinyl)phenyl]methyl]butan-1-amine
PubChem CID53465710
Molecular FormulaC22H31N3O2S
Molecular Weight401.58 g/mol
Exact Mass401.21
IUPAC Name3,3-dimethyl-N-[[4-(2-pyrrolidin-1-ylsulfonyl-3-pyridinyl)phenyl]methyl]butan-1-amine
SMILESCC(C)(C)CCNCc1ccc(-c2cccnc2S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C22H31N3O2S/c1-22(2,3)12-14-23-17-18-8-10-19(11-9-18)20-7-6-13-24-21(20)28(26,27)25-15-4-5-16-25/h6-11,13,23H,4-5,12,14-17H2,1-3H3
InChIKeyOZDYNHVVZWVNHC-UHFFFAOYSA-N
XLogP4.06
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.58
LogP ≤ 54.06
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 3,3-dimethyl-N-[[4-(2-pyrrolidin-1-ylsulfonyl-3-pyridinyl)phenyl]methyl]butan-1-amine?
The IUPAC name of 3,3-dimethyl-N-[[4-(2-pyrrolidin-1-ylsulfonyl-3-pyridinyl)phenyl]methyl]butan-1-amine (CID 53465710) is 3,3-dimethyl-N-[[4-(2-pyrrolidin-1-ylsulfonyl-3-pyridinyl)phenyl]methyl]butan-1-amine.
What is the SMILES notation for 3,3-dimethyl-N-[[4-(2-pyrrolidin-1-ylsulfonyl-3-pyridinyl)phenyl]methyl]butan-1-amine?
The canonical SMILES for 3,3-dimethyl-N-[[4-(2-pyrrolidin-1-ylsulfonyl-3-pyridinyl)phenyl]methyl]butan-1-amine is CC(C)(C)CCNCc1ccc(-c2cccnc2S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of 3,3-dimethyl-N-[[4-(2-pyrrolidin-1-ylsulfonyl-3-pyridinyl)phenyl]methyl]butan-1-amine?
The InChIKey is OZDYNHVVZWVNHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O2S/c1-22(2,3)12-14-23-17-18-8-10-19(11-9-18)20-7-6-13-24-21(20)28(26,27)25-15-4-5-16-25/h6-11,13,23H,4-5,12,14-17H2,1-3H3.
What are the key properties of 3,3-dimethyl-N-[[4-(2-pyrrolidin-1-ylsulfonyl-3-pyridinyl)phenyl]methyl]butan-1-amine?
3,3-dimethyl-N-[[4-(2-pyrrolidin-1-ylsulfonyl-3-pyridinyl)phenyl]methyl]butan-1-amine has a molecular weight of 401.58 g/mol, XLogP of 4.06, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-N-[[4-(2-pyrrolidin-1-ylsulfonyl-3-pyridinyl)phenyl]methyl]butan-1-amine is sourced from PubChem (CID 53465710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).