[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone;hydrochloride

C21H26ClN3O3S — CID 120749323

IUPAC[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone;hydrochloride
SMILESCl.N[C@@H]1CN(C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)C[C@H]1c1ccccc1
InChIInChI=1S/C21H25N3O3S.ClH/c22-20-15-23(14-19(20)16-6-2-1-3-7-16)21(25)17-8-10-18(11-9-17)28(26,27)24-12-4-5-13-24;/h1-3,6-11,19-20H,4-5,12-15,22H2;1H/t19-,20+;/m0./s1
InChIKeyRDNWNEJUHVZTLQ-CMXBXVFLSA-N
MW435.98 g/mol
LogP2.46
Rot. Bonds4

About [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone;hydrochloride

[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone;hydrochloride (PubChem CID 120749323) has the molecular formula C21H26ClN3O3S and a molecular weight of 435.98 g/mol. Its IUPAC name is [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone;hydrochloride.

Molecular Properties

Compound Name[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone;hydrochloride
PubChem CID120749323
Molecular FormulaC21H26ClN3O3S
Molecular Weight435.98 g/mol
Exact Mass435.14
IUPAC Name[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone;hydrochloride
SMILESCl.N[C@@H]1CN(C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)C[C@H]1c1ccccc1
InChIInChI=1S/C21H25N3O3S.ClH/c22-20-15-23(14-19(20)16-6-2-1-3-7-16)21(25)17-8-10-18(11-9-17)28(26,27)24-12-4-5-13-24;/h1-3,6-11,19-20H,4-5,12-15,22H2;1H/t19-,20+;/m0./s1
InChIKeyRDNWNEJUHVZTLQ-CMXBXVFLSA-N
XLogP2.46
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.98
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]phenyl]ethanone;hydrochloride
CID 120746934
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3-chloro-4-methylphenyl)methanone;hydrochloride
CID 120749127
[4-(azepan-1-ylsulfonyl)phenyl]-pyrrolidin-1-ylmethanone
CID 2444296
piperidin-1-yl-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 799715
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-(difluoromethylsulfonylmethyl)phenyl]methanone
CID 120746283
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3-methylsulfonylphenyl)methanone
CID 120746465
methyl 4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonylbenzoate
CID 120766596
[(2R,6R)-2,6-dimethylmorpholin-4-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 2330606
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[1-(4-methylbenzoyl)piperidin-3-yl]methanone;hydrochloride
CID 120746950
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(4-propylphenyl)methanone
CID 120746415
1-[4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]phenyl]imidazolidin-2-one
CID 120748028
3-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-N,N-dimethylbenzenesulfonamide;hydrochloride
CID 120748729

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone;hydrochloride?
The IUPAC name of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone;hydrochloride (CID 120749323) is [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone;hydrochloride.
What is the SMILES notation for [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone;hydrochloride?
The canonical SMILES for [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone;hydrochloride is Cl.N[C@@H]1CN(C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)C[C@H]1c1ccccc1.
What is the InChIKey of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone;hydrochloride?
The InChIKey is RDNWNEJUHVZTLQ-CMXBXVFLSA-N. The full InChI is InChI=1S/C21H25N3O3S.ClH/c22-20-15-23(14-19(20)16-6-2-1-3-7-16)21(25)17-8-10-18(11-9-17)28(26,27)24-12-4-5-13-24;/h1-3,6-11,19-20H,4-5,12-15,22H2;1H/t19-,20+;/m0./s1.
What are the key properties of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone;hydrochloride?
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone;hydrochloride has a molecular weight of 435.98 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone;hydrochloride is sourced from PubChem (CID 120749323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).