(2S)-1-(benzenesulfonyl)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N-methylpyrrolidine-2-carboxamide

C27H30N2O5S — CID 30838799

IUPAC(2S)-1-(benzenesulfonyl)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N-methylpyrrolidine-2-carboxamide
SMILESCOc1cc(CN(C)C(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)ccc1OCc1ccccc1
InChIInChI=1S/C27H30N2O5S/c1-28(27(30)24-14-9-17-29(24)35(31,32)23-12-7-4-8-13-23)19-22-15-16-25(26(18-22)33-2)34-20-21-10-5-3-6-11-21/h3-8,10-13,15-16,18,24H,9,14,17,19-20H2,1-2H3/t24-/m0/s1
InChIKeyZQYVNYDJPCDNLS-DEOSSOPVSA-N
MW494.61 g/mol
LogP4.09
Rot. Bonds9

About (2S)-1-(benzenesulfonyl)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N-methylpyrrolidine-2-carboxamide

(2S)-1-(benzenesulfonyl)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N-methylpyrrolidine-2-carboxamide (PubChem CID 30838799) has the molecular formula C27H30N2O5S and a molecular weight of 494.61 g/mol. Its IUPAC name is (2S)-1-(benzenesulfonyl)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(benzenesulfonyl)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N-methylpyrrolidine-2-carboxamide
PubChem CID30838799
Molecular FormulaC27H30N2O5S
Molecular Weight494.61 g/mol
Exact Mass494.19
IUPAC Name(2S)-1-(benzenesulfonyl)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N-methylpyrrolidine-2-carboxamide
SMILESCOc1cc(CN(C)C(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)ccc1OCc1ccccc1
InChIInChI=1S/C27H30N2O5S/c1-28(27(30)24-14-9-17-29(24)35(31,32)23-12-7-4-8-13-23)19-22-15-16-25(26(18-22)33-2)34-20-21-10-5-3-6-11-21/h3-8,10-13,15-16,18,24H,9,14,17,19-20H2,1-2H3/t24-/m0/s1
InChIKeyZQYVNYDJPCDNLS-DEOSSOPVSA-N
XLogP4.09
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.61
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N-methylcyclopentanecarboxamide
CID 9118265
(3S)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N-methyl-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 41013458
1-(benzenesulfonyl)-N-[(3,4-dimethoxyphenyl)methyl]-N-methylpiperidine-4-carboxamide
CID 26594400
1-(benzenesulfonyl)-N-[(4-bromophenyl)methyl]-N-methylpiperidine-2-carboxamide
CID 112790162
N-benzyl-N-methyl-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 110341656
(2S)-N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 32760834
3-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]-methylamino]propanoic acid
CID 119232881
(2S)-N-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 55939570
N-benzyl-1-(3,4-dimethoxyphenyl)sulfonyl-N-methylpiperidine-3-carboxamide
CID 6490719
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[(2-methoxyphenyl)methyl]-N-methylpyrrolidine-2-carboxamide
CID 43005135
1-(benzenesulfonyl)-N-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 2973401
(2R)-4-(benzenesulfonyl)-N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 92678426

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(benzenesulfonyl)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N-methylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(benzenesulfonyl)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N-methylpyrrolidine-2-carboxamide (CID 30838799) is (2S)-1-(benzenesulfonyl)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(benzenesulfonyl)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N-methylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(benzenesulfonyl)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N-methylpyrrolidine-2-carboxamide is COc1cc(CN(C)C(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)ccc1OCc1ccccc1.
What is the InChIKey of (2S)-1-(benzenesulfonyl)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N-methylpyrrolidine-2-carboxamide?
The InChIKey is ZQYVNYDJPCDNLS-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H30N2O5S/c1-28(27(30)24-14-9-17-29(24)35(31,32)23-12-7-4-8-13-23)19-22-15-16-25(26(18-22)33-2)34-20-21-10-5-3-6-11-21/h3-8,10-13,15-16,18,24H,9,14,17,19-20H2,1-2H3/t24-/m0/s1.
What are the key properties of (2S)-1-(benzenesulfonyl)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N-methylpyrrolidine-2-carboxamide?
(2S)-1-(benzenesulfonyl)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N-methylpyrrolidine-2-carboxamide has a molecular weight of 494.61 g/mol, XLogP of 4.09, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(benzenesulfonyl)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 30838799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).