N-[3-[(2-amino-2-methyl-3-phenylpropoxy)methyl]-5-(2-propylpyrrolidine-1-carbonyl)phenyl]butane-1-sulfonamide

C29H43N3O4S — CID 91201892

IUPACN-[3-[(2-amino-2-methyl-3-phenylpropoxy)methyl]-5-(2-propylpyrrolidine-1-carbonyl)phenyl]butane-1-sulfonamide
SMILESCCCCS(=O)(=O)Nc1cc(COCC(C)(N)Cc2ccccc2)cc(C(=O)N2CCCC2CCC)c1
InChIInChI=1S/C29H43N3O4S/c1-4-6-16-37(34,35)31-26-18-24(21-36-22-29(3,30)20-23-12-8-7-9-13-23)17-25(19-26)28(33)32-15-10-14-27(32)11-5-2/h7-9,12-13,17-19,27,31H,4-6,10-11,14-16,20-22,30H2,1-3H3
InChIKeyQOXSGIAXBIEGER-UHFFFAOYSA-N
MW529.75 g/mol
LogP5.11
Rot. Bonds14

About N-[3-[(2-amino-2-methyl-3-phenylpropoxy)methyl]-5-(2-propylpyrrolidine-1-carbonyl)phenyl]butane-1-sulfonamide

N-[3-[(2-amino-2-methyl-3-phenylpropoxy)methyl]-5-(2-propylpyrrolidine-1-carbonyl)phenyl]butane-1-sulfonamide (PubChem CID 91201892) has the molecular formula C29H43N3O4S and a molecular weight of 529.75 g/mol. Its IUPAC name is N-[3-[(2-amino-2-methyl-3-phenylpropoxy)methyl]-5-(2-propylpyrrolidine-1-carbonyl)phenyl]butane-1-sulfonamide.

Molecular Properties

Compound NameN-[3-[(2-amino-2-methyl-3-phenylpropoxy)methyl]-5-(2-propylpyrrolidine-1-carbonyl)phenyl]butane-1-sulfonamide
PubChem CID91201892
Molecular FormulaC29H43N3O4S
Molecular Weight529.75 g/mol
Exact Mass529.30
IUPAC NameN-[3-[(2-amino-2-methyl-3-phenylpropoxy)methyl]-5-(2-propylpyrrolidine-1-carbonyl)phenyl]butane-1-sulfonamide
SMILESCCCCS(=O)(=O)Nc1cc(COCC(C)(N)Cc2ccccc2)cc(C(=O)N2CCCC2CCC)c1
InChIInChI=1S/C29H43N3O4S/c1-4-6-16-37(34,35)31-26-18-24(21-36-22-29(3,30)20-23-12-8-7-9-13-23)17-25(19-26)28(33)32-15-10-14-27(32)11-5-2/h7-9,12-13,17-19,27,31H,4-6,10-11,14-16,20-22,30H2,1-3H3
InChIKeyQOXSGIAXBIEGER-UHFFFAOYSA-N
XLogP5.11
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.75
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

phenyl-(2-propylpiperidin-1-yl)methanone
CID 16637839
N-[3-(2-ethylpiperidine-1-carbonyl)phenyl]propane-1-sulfonamide
CID 134019044
N-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(2-propylpyrrolidine-1-carbonyl)phenyl]-N-methylmethanesulfonamide
CID 70824230
2-[3-(2-propylpiperidine-1-carbonyl)phenyl]acetic acid
CID 136546901
1-phenyl-N-[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenyl]methanesulfonamide;hydrochloride
CID 15951137
(4-fluorophenyl)-(2-propylpyrrolidin-1-yl)methanone
CID 142034272
[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-(4-butoxyphenyl)methanone
CID 90585646
2-[3-[(2-amino-2-benzyl-3-hydroxypropoxy)methyl]-5-(2-methylpyrrolidine-1-carbonyl)phenyl]benzonitrile
CID 143028583
[2-(methylaminomethyl)pyrrolidin-1-yl]-(4-phenylmethoxyphenyl)methanone;hydrochloride
CID 119649052
(2-ethylpyrrolidin-1-yl)-phenylmethanone
CID 20577009
[3-[(2-amino-2-benzylbutoxy)methyl]-5-(2-isocyanophenyl)phenyl]-[2-(furan-2-yl)pyrrolidin-1-yl]methanone
CID 59448707
[4-(4-amino-2-pyridinyl)phenyl]-[(2R)-2-propylpyrrolidin-1-yl]methanone
CID 126423282

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2-amino-2-methyl-3-phenylpropoxy)methyl]-5-(2-propylpyrrolidine-1-carbonyl)phenyl]butane-1-sulfonamide?
The IUPAC name of N-[3-[(2-amino-2-methyl-3-phenylpropoxy)methyl]-5-(2-propylpyrrolidine-1-carbonyl)phenyl]butane-1-sulfonamide (CID 91201892) is N-[3-[(2-amino-2-methyl-3-phenylpropoxy)methyl]-5-(2-propylpyrrolidine-1-carbonyl)phenyl]butane-1-sulfonamide.
What is the SMILES notation for N-[3-[(2-amino-2-methyl-3-phenylpropoxy)methyl]-5-(2-propylpyrrolidine-1-carbonyl)phenyl]butane-1-sulfonamide?
The canonical SMILES for N-[3-[(2-amino-2-methyl-3-phenylpropoxy)methyl]-5-(2-propylpyrrolidine-1-carbonyl)phenyl]butane-1-sulfonamide is CCCCS(=O)(=O)Nc1cc(COCC(C)(N)Cc2ccccc2)cc(C(=O)N2CCCC2CCC)c1.
What is the InChIKey of N-[3-[(2-amino-2-methyl-3-phenylpropoxy)methyl]-5-(2-propylpyrrolidine-1-carbonyl)phenyl]butane-1-sulfonamide?
The InChIKey is QOXSGIAXBIEGER-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43N3O4S/c1-4-6-16-37(34,35)31-26-18-24(21-36-22-29(3,30)20-23-12-8-7-9-13-23)17-25(19-26)28(33)32-15-10-14-27(32)11-5-2/h7-9,12-13,17-19,27,31H,4-6,10-11,14-16,20-22,30H2,1-3H3.
What are the key properties of N-[3-[(2-amino-2-methyl-3-phenylpropoxy)methyl]-5-(2-propylpyrrolidine-1-carbonyl)phenyl]butane-1-sulfonamide?
N-[3-[(2-amino-2-methyl-3-phenylpropoxy)methyl]-5-(2-propylpyrrolidine-1-carbonyl)phenyl]butane-1-sulfonamide has a molecular weight of 529.75 g/mol, XLogP of 5.11, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2-amino-2-methyl-3-phenylpropoxy)methyl]-5-(2-propylpyrrolidine-1-carbonyl)phenyl]butane-1-sulfonamide is sourced from PubChem (CID 91201892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).