(2R)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-N-(3-methylbutyl)-3-phenylpropanamide

C22H29ClN2O4S — CID 30166400

IUPAC(2R)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-N-(3-methylbutyl)-3-phenylpropanamide
SMILESCCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NCCC(C)C)cc1Cl
InChIInChI=1S/C22H29ClN2O4S/c1-4-29-21-11-10-18(15-19(21)23)30(27,28)25-20(14-17-8-6-5-7-9-17)22(26)24-13-12-16(2)3/h5-11,15-16,20,25H,4,12-14H2,1-3H3,(H,24,26)/t20-/m1/s1
InChIKeyAAEKKLGTWGPPRX-HXUWFJFHSA-N
MW453.00 g/mol
LogP3.79
Rot. Bonds11

About (2R)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-N-(3-methylbutyl)-3-phenylpropanamide

(2R)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-N-(3-methylbutyl)-3-phenylpropanamide (PubChem CID 30166400) has the molecular formula C22H29ClN2O4S and a molecular weight of 453.00 g/mol. Its IUPAC name is (2R)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-N-(3-methylbutyl)-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-N-(3-methylbutyl)-3-phenylpropanamide
PubChem CID30166400
Molecular FormulaC22H29ClN2O4S
Molecular Weight453.00 g/mol
Exact Mass452.15
IUPAC Name(2R)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-N-(3-methylbutyl)-3-phenylpropanamide
SMILESCCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NCCC(C)C)cc1Cl
InChIInChI=1S/C22H29ClN2O4S/c1-4-29-21-11-10-18(15-19(21)23)30(27,28)25-20(14-17-8-6-5-7-9-17)22(26)24-13-12-16(2)3/h5-11,15-16,20,25H,4,12-14H2,1-3H3,(H,24,26)/t20-/m1/s1
InChIKeyAAEKKLGTWGPPRX-HXUWFJFHSA-N
XLogP3.79
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.00
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-N-[(2R)-pentan-2-yl]-3-phenylpropanamide
CID 30144926
(2R)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-N-[(2R)-pentan-2-yl]-3-phenylpropanamide
CID 30144919
2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-N-[(2-chlorophenyl)methyl]-3-phenylpropanamide
CID 43891065
(2R)-N-benzhydryl-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 94863263
(2R)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-N-[(2-methoxyphenyl)methyl]-3-phenylpropanamide
CID 30166393
(2R)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 30166041
(2R)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-N-(3,5-dichlorophenyl)-3-phenylpropanamide
CID 94863229
(2S)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-N-(3,4-dichlorophenyl)-3-phenylpropanamide
CID 94863226
(2R)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-N-(3-chloro-4-methoxyphenyl)-3-phenylpropanamide
CID 30166351
(2S)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-N-cyclohexyl-3-phenylpropanamide
CID 30166090
(2R)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-N-cycloheptyl-3-phenylpropanamide
CID 30166098
(2S)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-N-cyclooctyl-3-phenylpropanamide
CID 30166427

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-N-(3-methylbutyl)-3-phenylpropanamide?
The IUPAC name of (2R)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-N-(3-methylbutyl)-3-phenylpropanamide (CID 30166400) is (2R)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-N-(3-methylbutyl)-3-phenylpropanamide.
What is the SMILES notation for (2R)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-N-(3-methylbutyl)-3-phenylpropanamide?
The canonical SMILES for (2R)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-N-(3-methylbutyl)-3-phenylpropanamide is CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NCCC(C)C)cc1Cl.
What is the InChIKey of (2R)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-N-(3-methylbutyl)-3-phenylpropanamide?
The InChIKey is AAEKKLGTWGPPRX-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H29ClN2O4S/c1-4-29-21-11-10-18(15-19(21)23)30(27,28)25-20(14-17-8-6-5-7-9-17)22(26)24-13-12-16(2)3/h5-11,15-16,20,25H,4,12-14H2,1-3H3,(H,24,26)/t20-/m1/s1.
What are the key properties of (2R)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-N-(3-methylbutyl)-3-phenylpropanamide?
(2R)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-N-(3-methylbutyl)-3-phenylpropanamide has a molecular weight of 453.00 g/mol, XLogP of 3.79, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-N-(3-methylbutyl)-3-phenylpropanamide is sourced from PubChem (CID 30166400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).