4-[(3R)-3-aminopyrrolidine-1-carbonyl]-N,N-bis(2-methoxyethyl)benzenesulfonamide

C17H27N3O5S — CID 119411111

IUPAC4-[(3R)-3-aminopyrrolidine-1-carbonyl]-N,N-bis(2-methoxyethyl)benzenesulfonamide
SMILESCOCCN(CCOC)S(=O)(=O)c1ccc(C(=O)N2CC[C@@H](N)C2)cc1
InChIInChI=1S/C17H27N3O5S/c1-24-11-9-20(10-12-25-2)26(22,23)16-5-3-14(4-6-16)17(21)19-8-7-15(18)13-19/h3-6,15H,7-13,18H2,1-2H3/t15-/m1/s1
InChIKeyLDBVQUFOEYVJJY-OAHLLOKOSA-N
MW385.49 g/mol
LogP0.14
Rot. Bonds9

About 4-[(3R)-3-aminopyrrolidine-1-carbonyl]-N,N-bis(2-methoxyethyl)benzenesulfonamide

4-[(3R)-3-aminopyrrolidine-1-carbonyl]-N,N-bis(2-methoxyethyl)benzenesulfonamide (PubChem CID 119411111) has the molecular formula C17H27N3O5S and a molecular weight of 385.49 g/mol. Its IUPAC name is 4-[(3R)-3-aminopyrrolidine-1-carbonyl]-N,N-bis(2-methoxyethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[(3R)-3-aminopyrrolidine-1-carbonyl]-N,N-bis(2-methoxyethyl)benzenesulfonamide
PubChem CID119411111
Molecular FormulaC17H27N3O5S
Molecular Weight385.49 g/mol
Exact Mass385.17
IUPAC Name4-[(3R)-3-aminopyrrolidine-1-carbonyl]-N,N-bis(2-methoxyethyl)benzenesulfonamide
SMILESCOCCN(CCOC)S(=O)(=O)c1ccc(C(=O)N2CC[C@@H](N)C2)cc1
InChIInChI=1S/C17H27N3O5S/c1-24-11-9-20(10-12-25-2)26(22,23)16-5-3-14(4-6-16)17(21)19-8-7-15(18)13-19/h3-6,15H,7-13,18H2,1-2H3/t15-/m1/s1
InChIKeyLDBVQUFOEYVJJY-OAHLLOKOSA-N
XLogP0.14
TPSA102.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(3-aminopiperidine-1-carbonyl)-N,N-dipropylbenzenesulfonamide;hydrochloride
CID 119377266
4-(3-aminopiperidine-1-carbonyl)-N-(2-methoxyethyl)benzenesulfonamide;hydrochloride
CID 119379182
4-[(3S)-3-aminopyrrolidine-1-carbonyl]-N-(furan-3-ylmethyl)-N-methylbenzenesulfonamide
CID 97140629
[(3S)-3-aminopyrrolidin-1-yl]-[4-(trifluoromethylsulfonyl)phenyl]methanone
CID 124574517
4-(3-methylpiperidine-1-carbonyl)-N,N-dipropylbenzenesulfonamide
CID 109061524
ethyl 1-[4-(dipropylsulfamoyl)benzoyl]piperidine-4-carboxylate
CID 44533421
N,N-bis(2-methoxyethyl)-4-(2-methylpiperazine-1-carbonyl)benzenesulfonamide;hydrochloride
CID 119471610
5-[(3R)-3-aminopyrrolidine-1-carbonyl]-N,N-diethyl-2-methylbenzenesulfonamide;hydrochloride
CID 119412837
4-[(3R)-3-aminopyrrolidine-1-carbonyl]-N-cyclopropylbenzenesulfonamide
CID 119411623
(3-aminopyrrolidin-1-yl)-(4-ethoxyphenyl)methanone
CID 62068283
3-[(3R)-3-aminopyrrolidine-1-carbonyl]-N-(2-methoxyethyl)benzenesulfonamide;hydrochloride
CID 119409333
(3-aminopyrrolidin-1-yl)-(4-hydroxyphenyl)methanone
CID 62067516

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-aminopyrrolidine-1-carbonyl]-N,N-bis(2-methoxyethyl)benzenesulfonamide?
The IUPAC name of 4-[(3R)-3-aminopyrrolidine-1-carbonyl]-N,N-bis(2-methoxyethyl)benzenesulfonamide (CID 119411111) is 4-[(3R)-3-aminopyrrolidine-1-carbonyl]-N,N-bis(2-methoxyethyl)benzenesulfonamide.
What is the SMILES notation for 4-[(3R)-3-aminopyrrolidine-1-carbonyl]-N,N-bis(2-methoxyethyl)benzenesulfonamide?
The canonical SMILES for 4-[(3R)-3-aminopyrrolidine-1-carbonyl]-N,N-bis(2-methoxyethyl)benzenesulfonamide is COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)N2CC[C@@H](N)C2)cc1.
What is the InChIKey of 4-[(3R)-3-aminopyrrolidine-1-carbonyl]-N,N-bis(2-methoxyethyl)benzenesulfonamide?
The InChIKey is LDBVQUFOEYVJJY-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H27N3O5S/c1-24-11-9-20(10-12-25-2)26(22,23)16-5-3-14(4-6-16)17(21)19-8-7-15(18)13-19/h3-6,15H,7-13,18H2,1-2H3/t15-/m1/s1.
What are the key properties of 4-[(3R)-3-aminopyrrolidine-1-carbonyl]-N,N-bis(2-methoxyethyl)benzenesulfonamide?
4-[(3R)-3-aminopyrrolidine-1-carbonyl]-N,N-bis(2-methoxyethyl)benzenesulfonamide has a molecular weight of 385.49 g/mol, XLogP of 0.14, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-aminopyrrolidine-1-carbonyl]-N,N-bis(2-methoxyethyl)benzenesulfonamide is sourced from PubChem (CID 119411111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).