N-butan-2-yl-2-[4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]butanamide

C27H37ClFN3O5S — CID 132743140

IUPACN-butan-2-yl-2-[4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]butanamide
SMILESCCC(C)NC(=O)C(CC)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C27H37ClFN3O5S/c1-6-19(3)30-27(34)24(7-2)31(18-20-10-12-21(29)13-11-20)26(33)9-8-16-32(38(5,35)36)22-14-15-25(37-4)23(28)17-22/h10-15,17,19,24H,6-9,16,18H2,1-5H3,(H,30,34)
InChIKeyQEHFNCIBMZFUDD-UHFFFAOYSA-N
MW570.13 g/mol
LogP4.76
Rot. Bonds14

About N-butan-2-yl-2-[4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]butanamide

N-butan-2-yl-2-[4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]butanamide (PubChem CID 132743140) has the molecular formula C27H37ClFN3O5S and a molecular weight of 570.13 g/mol. Its IUPAC name is N-butan-2-yl-2-[4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]butanamide.

Molecular Properties

Compound NameN-butan-2-yl-2-[4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]butanamide
PubChem CID132743140
Molecular FormulaC27H37ClFN3O5S
Molecular Weight570.13 g/mol
Exact Mass569.21
IUPAC NameN-butan-2-yl-2-[4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]butanamide
SMILESCCC(C)NC(=O)C(CC)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C27H37ClFN3O5S/c1-6-19(3)30-27(34)24(7-2)31(18-20-10-12-21(29)13-11-20)26(33)9-8-16-32(38(5,35)36)22-14-15-25(37-4)23(28)17-22/h10-15,17,19,24H,6-9,16,18H2,1-5H3,(H,30,34)
InChIKeyQEHFNCIBMZFUDD-UHFFFAOYSA-N
XLogP4.76
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.13
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132688832
(2R)-N-[(2R)-butan-2-yl]-2-[4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide
CID 100683287
N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]butanamide
CID 125070067
N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]butanamide
CID 125106262
2-[4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide
CID 132688833
N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(4-chlorophenyl)methyl]butanamide
CID 100563398
N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(4-chlorophenyl)methyl]butanamide
CID 132744153
(2S)-N-[(2R)-butan-2-yl]-2-[4-(4-fluoro-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]butanamide
CID 125094635
(2R)-N-[(2R)-butan-2-yl]-2-[4-(3,4-difluoro-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]butanamide
CID 100715286
(2R)-N-[(2S)-butan-2-yl]-2-[4-(3,4-difluoro-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]butanamide
CID 100715295
(2S)-N-[(2R)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[4-(3-methoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 125091263
(2S)-N-[(2S)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[4-(3-methoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 125091262

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-[4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]butanamide?
The IUPAC name of N-butan-2-yl-2-[4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]butanamide (CID 132743140) is N-butan-2-yl-2-[4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]butanamide.
What is the SMILES notation for N-butan-2-yl-2-[4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]butanamide?
The canonical SMILES for N-butan-2-yl-2-[4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]butanamide is CCC(C)NC(=O)C(CC)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O.
What is the InChIKey of N-butan-2-yl-2-[4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]butanamide?
The InChIKey is QEHFNCIBMZFUDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37ClFN3O5S/c1-6-19(3)30-27(34)24(7-2)31(18-20-10-12-21(29)13-11-20)26(33)9-8-16-32(38(5,35)36)22-14-15-25(37-4)23(28)17-22/h10-15,17,19,24H,6-9,16,18H2,1-5H3,(H,30,34).
What are the key properties of N-butan-2-yl-2-[4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]butanamide?
N-butan-2-yl-2-[4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]butanamide has a molecular weight of 570.13 g/mol, XLogP of 4.76, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-[4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]butanamide is sourced from PubChem (CID 132743140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).