N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(4-chlorophenyl)methyl]butanamide

C26H35Cl2N3O5S — CID 132744153

IUPACN-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(4-chlorophenyl)methyl]butanamide
SMILESCCC(C)NC(=O)C(C)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C26H35Cl2N3O5S/c1-6-18(2)29-26(33)19(3)30(17-20-9-11-21(27)12-10-20)25(32)8-7-15-31(37(5,34)35)22-13-14-24(36-4)23(28)16-22/h9-14,16,18-19H,6-8,15,17H2,1-5H3,(H,29,33)
InChIKeyMKGDTZDTJABOBQ-UHFFFAOYSA-N
MW572.56 g/mol
LogP4.88
Rot. Bonds13

About N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(4-chlorophenyl)methyl]butanamide

N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(4-chlorophenyl)methyl]butanamide (PubChem CID 132744153) has the molecular formula C26H35Cl2N3O5S and a molecular weight of 572.56 g/mol. Its IUPAC name is N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(4-chlorophenyl)methyl]butanamide.

Molecular Properties

Compound NameN-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(4-chlorophenyl)methyl]butanamide
PubChem CID132744153
Molecular FormulaC26H35Cl2N3O5S
Molecular Weight572.56 g/mol
Exact Mass571.17
IUPAC NameN-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(4-chlorophenyl)methyl]butanamide
SMILESCCC(C)NC(=O)C(C)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C26H35Cl2N3O5S/c1-6-18(2)29-26(33)19(3)30(17-20-9-11-21(27)12-10-20)25(32)8-7-15-31(37(5,34)35)22-13-14-24(36-4)23(28)16-22/h9-14,16,18-19H,6-8,15,17H2,1-5H3,(H,29,33)
InChIKeyMKGDTZDTJABOBQ-UHFFFAOYSA-N
XLogP4.88
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.56
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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-[(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-[(3-bromophenyl)methyl]-N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanamide
CID 125099208
N-[(3-bromophenyl)methyl]-N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanamide
CID 133226327
N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(4-chlorophenyl)methyl]-4-(4-methoxy-N-methylsulfonylanilino)butanamide
CID 100565817
N-butan-2-yl-2-[4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]butanamide
CID 132743140
(2R)-N-[(2R)-butan-2-yl]-2-[4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide
CID 100683287
2-[4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanoyl-[(4-chlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132747596
(2S)-2-[(4-bromophenyl)methyl-[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 125096903
4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[1-(ethylamino)-1-oxopropan-2-yl]-N-[(4-methoxyphenyl)methyl]butanamide
CID 132686282
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
N-[(2R)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]butanamide
CID 100617562

Frequently Asked Questions

What is the IUPAC name of N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(4-chlorophenyl)methyl]butanamide?
The IUPAC name of N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(4-chlorophenyl)methyl]butanamide (CID 132744153) is N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(4-chlorophenyl)methyl]butanamide.
What is the SMILES notation for N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(4-chlorophenyl)methyl]butanamide?
The canonical SMILES for N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(4-chlorophenyl)methyl]butanamide is CCC(C)NC(=O)C(C)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O.
What is the InChIKey of N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(4-chlorophenyl)methyl]butanamide?
The InChIKey is MKGDTZDTJABOBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35Cl2N3O5S/c1-6-18(2)29-26(33)19(3)30(17-20-9-11-21(27)12-10-20)25(32)8-7-15-31(37(5,34)35)22-13-14-24(36-4)23(28)16-22/h9-14,16,18-19H,6-8,15,17H2,1-5H3,(H,29,33).
What are the key properties of N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(4-chlorophenyl)methyl]butanamide?
N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(4-chlorophenyl)methyl]butanamide has a molecular weight of 572.56 g/mol, XLogP of 4.88, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(4-chlorophenyl)methyl]butanamide is sourced from PubChem (CID 132744153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).