(2R)-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]propanamide

C28H33N3O7S2 — CID 94861770

IUPAC(2R)-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]propanamide
SMILESCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NCc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1OC
InChIInChI=1S/C28H33N3O7S2/c1-37-26-15-14-24(19-27(26)38-2)39(33,34)30-25(18-21-8-4-3-5-9-21)28(32)29-20-22-10-12-23(13-11-22)40(35,36)31-16-6-7-17-31/h3-5,8-15,19,25,30H,6-7,16-18,20H2,1-2H3,(H,29,32)/t25-/m1/s1
InChIKeyHUOCBCVITBCIQT-RUZDIDTESA-N
MW587.72 g/mol
LogP2.69
Rot. Bonds12

About (2R)-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]propanamide

(2R)-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]propanamide (PubChem CID 94861770) has the molecular formula C28H33N3O7S2 and a molecular weight of 587.72 g/mol. Its IUPAC name is (2R)-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]propanamide.

Molecular Properties

Compound Name(2R)-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]propanamide
PubChem CID94861770
Molecular FormulaC28H33N3O7S2
Molecular Weight587.72 g/mol
Exact Mass587.18
IUPAC Name(2R)-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]propanamide
SMILESCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NCc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1OC
InChIInChI=1S/C28H33N3O7S2/c1-37-26-15-14-24(19-27(26)38-2)39(33,34)30-25(18-21-8-4-3-5-9-21)28(32)29-20-22-10-12-23(13-11-22)40(35,36)31-16-6-7-17-31/h3-5,8-15,19,25,30H,6-7,16-18,20H2,1-2H3,(H,29,32)/t25-/m1/s1
InChIKeyHUOCBCVITBCIQT-RUZDIDTESA-N
XLogP2.69
TPSA131.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.72
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]propanamide
CID 94861767
(2S)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-3-phenyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]propanamide
CID 94861777
(2R)-N-benzyl-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 28538141
2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenyl-N-[(4-sulfamoylphenyl)methyl]propanamide
CID 43874784
(2S)-2-[(3,4-dimethoxyphenyl)sulfonylamino]-N-[(4-methylphenyl)methyl]-3-phenylpropanamide
CID 28538144
(2S)-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]-3-phenylpropanamide
CID 94861803
2-[(4-chlorophenyl)sulfonylamino]-3-phenyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]propanamide
CID 43874767
(2R)-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenyl-N-(pyridin-4-ylmethyl)propanamide
CID 28538234
N-[(2-chlorophenyl)methyl]-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 43870745
(2S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 28538195
2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenyl-N-(2-phenylethyl)propanamide
CID 43870750
2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-3-phenyl-N-[(4-sulfamoylphenyl)methyl]propanamide
CID 43874789

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]propanamide?
The IUPAC name of (2R)-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]propanamide (CID 94861770) is (2R)-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]propanamide.
What is the SMILES notation for (2R)-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]propanamide?
The canonical SMILES for (2R)-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]propanamide is COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NCc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1OC.
What is the InChIKey of (2R)-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]propanamide?
The InChIKey is HUOCBCVITBCIQT-RUZDIDTESA-N. The full InChI is InChI=1S/C28H33N3O7S2/c1-37-26-15-14-24(19-27(26)38-2)39(33,34)30-25(18-21-8-4-3-5-9-21)28(32)29-20-22-10-12-23(13-11-22)40(35,36)31-16-6-7-17-31/h3-5,8-15,19,25,30H,6-7,16-18,20H2,1-2H3,(H,29,32)/t25-/m1/s1.
What are the key properties of (2R)-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]propanamide?
(2R)-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]propanamide has a molecular weight of 587.72 g/mol, XLogP of 2.69, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]propanamide is sourced from PubChem (CID 94861770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).