(2S)-2-[4-[(2,4-dichlorophenyl)sulfonylamino]butyl-[2-(2-methoxyphenoxy)acetyl]amino]-4-methylpentanamide

C25H33Cl2N3O6S — CID 68926615

IUPAC(2S)-2-[4-[(2,4-dichlorophenyl)sulfonylamino]butyl-[2-(2-methoxyphenoxy)acetyl]amino]-4-methylpentanamide
SMILESCOc1ccccc1OCC(=O)N(CCCCNS(=O)(=O)c1ccc(Cl)cc1Cl)[C@@H](CC(C)C)C(N)=O
InChIInChI=1S/C25H33Cl2N3O6S/c1-17(2)14-20(25(28)32)30(24(31)16-36-22-9-5-4-8-21(22)35-3)13-7-6-12-29-37(33,34)23-11-10-18(26)15-19(23)27/h4-5,8-11,15,17,20,29H,6-7,12-14,16H2,1-3H3,(H2,28,32)/t20-/m0/s1
InChIKeyBAZBRDZEDMBXHA-FQEVSTJZSA-N
MW574.53 g/mol
LogP3.87
Rot. Bonds15

About (2S)-2-[4-[(2,4-dichlorophenyl)sulfonylamino]butyl-[2-(2-methoxyphenoxy)acetyl]amino]-4-methylpentanamide

(2S)-2-[4-[(2,4-dichlorophenyl)sulfonylamino]butyl-[2-(2-methoxyphenoxy)acetyl]amino]-4-methylpentanamide (PubChem CID 68926615) has the molecular formula C25H33Cl2N3O6S and a molecular weight of 574.53 g/mol. Its IUPAC name is (2S)-2-[4-[(2,4-dichlorophenyl)sulfonylamino]butyl-[2-(2-methoxyphenoxy)acetyl]amino]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-[4-[(2,4-dichlorophenyl)sulfonylamino]butyl-[2-(2-methoxyphenoxy)acetyl]amino]-4-methylpentanamide
PubChem CID68926615
Molecular FormulaC25H33Cl2N3O6S
Molecular Weight574.53 g/mol
Exact Mass573.15
IUPAC Name(2S)-2-[4-[(2,4-dichlorophenyl)sulfonylamino]butyl-[2-(2-methoxyphenoxy)acetyl]amino]-4-methylpentanamide
SMILESCOc1ccccc1OCC(=O)N(CCCCNS(=O)(=O)c1ccc(Cl)cc1Cl)[C@@H](CC(C)C)C(N)=O
InChIInChI=1S/C25H33Cl2N3O6S/c1-17(2)14-20(25(28)32)30(24(31)16-36-22-9-5-4-8-21(22)35-3)13-7-6-12-29-37(33,34)23-11-10-18(26)15-19(23)27/h4-5,8-11,15,17,20,29H,6-7,12-14,16H2,1-3H3,(H2,28,32)/t20-/m0/s1
InChIKeyBAZBRDZEDMBXHA-FQEVSTJZSA-N
XLogP3.87
TPSA128.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.53
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[4-[(2-chloro-4-fluorophenyl)sulfonylamino]butyl-[3-(3-chlorophenyl)propanoyl]amino]-4-methylpentanamide
CID 68928680
(2S)-2-[4-[(2-chloro-4-fluorophenyl)sulfonylamino]butyl-[3-(2-chlorophenyl)propanoyl]amino]-4-methylpentanamide
CID 68928823
(2S)-2-[3-[(2-chloro-4-fluorophenyl)sulfonylamino]propyl-(3-cyclopropylpropanoyl)amino]-4-methylpentanamide
CID 69442024
(2S)-2-[3-[(2-chloro-4-fluorophenyl)sulfonylamino]propyl-(5-cyclohexylpentanoyl)amino]-4-methylpentanamide
CID 69441446
N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(2-methoxyphenoxy)acetyl]amino]propanamide
CID 132721636
5-chloro-N-[4-(diethylamino)butyl]-2-methoxybenzenesulfonamide
CID 110446678
(2S)-2-[[(2S)-4-[(2,4-dichlorophenyl)sulfonylamino]-2-hydroxybutyl]amino]-4-methylpentanamide
CID 68926641
2-[(3-chlorophenyl)methyl-[2-(2-methoxyphenoxy)acetyl]amino]-N-methylpropanamide
CID 132763129
1-[4-[(2,4-dichlorophenyl)sulfonylamino]butyl]-1-[(2R)-2-(ethylcarbamoylamino)-4-methylpentyl]-3-propan-2-ylurea
CID 68924438
ethyl 4-[(4-chloro-2-methoxyphenyl)sulfonylamino]butanoate
CID 60716385
4-chloro-N-(3-hydroxypropyl)-2-methoxybenzenesulfonamide
CID 43501480
(2R)-2-[(2,4-dichlorophenyl)methyl-[2-(2-methoxyphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100528962

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[(2,4-dichlorophenyl)sulfonylamino]butyl-[2-(2-methoxyphenoxy)acetyl]amino]-4-methylpentanamide?
The IUPAC name of (2S)-2-[4-[(2,4-dichlorophenyl)sulfonylamino]butyl-[2-(2-methoxyphenoxy)acetyl]amino]-4-methylpentanamide (CID 68926615) is (2S)-2-[4-[(2,4-dichlorophenyl)sulfonylamino]butyl-[2-(2-methoxyphenoxy)acetyl]amino]-4-methylpentanamide.
What is the SMILES notation for (2S)-2-[4-[(2,4-dichlorophenyl)sulfonylamino]butyl-[2-(2-methoxyphenoxy)acetyl]amino]-4-methylpentanamide?
The canonical SMILES for (2S)-2-[4-[(2,4-dichlorophenyl)sulfonylamino]butyl-[2-(2-methoxyphenoxy)acetyl]amino]-4-methylpentanamide is COc1ccccc1OCC(=O)N(CCCCNS(=O)(=O)c1ccc(Cl)cc1Cl)[C@@H](CC(C)C)C(N)=O.
What is the InChIKey of (2S)-2-[4-[(2,4-dichlorophenyl)sulfonylamino]butyl-[2-(2-methoxyphenoxy)acetyl]amino]-4-methylpentanamide?
The InChIKey is BAZBRDZEDMBXHA-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H33Cl2N3O6S/c1-17(2)14-20(25(28)32)30(24(31)16-36-22-9-5-4-8-21(22)35-3)13-7-6-12-29-37(33,34)23-11-10-18(26)15-19(23)27/h4-5,8-11,15,17,20,29H,6-7,12-14,16H2,1-3H3,(H2,28,32)/t20-/m0/s1.
What are the key properties of (2S)-2-[4-[(2,4-dichlorophenyl)sulfonylamino]butyl-[2-(2-methoxyphenoxy)acetyl]amino]-4-methylpentanamide?
(2S)-2-[4-[(2,4-dichlorophenyl)sulfonylamino]butyl-[2-(2-methoxyphenoxy)acetyl]amino]-4-methylpentanamide has a molecular weight of 574.53 g/mol, XLogP of 3.87, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[(2,4-dichlorophenyl)sulfonylamino]butyl-[2-(2-methoxyphenoxy)acetyl]amino]-4-methylpentanamide is sourced from PubChem (CID 68926615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).