(2S)-2-[benzyl-[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide

C23H29Cl2N3O4S — CID 100729796

IUPAC(2S)-2-[benzyl-[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide
SMILESCC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CN(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C23H29Cl2N3O4S/c1-5-21(23(30)26-16(2)3)27(14-17-9-7-6-8-10-17)22(29)15-28(33(4,31)32)20-12-18(24)11-19(25)13-20/h6-13,16,21H,5,14-15H2,1-4H3,(H,26,30)/t21-/m0/s1
InChIKeyQTAMHBTUNWWBGV-NRFANRHFSA-N
MW514.48 g/mol
LogP4.09
Rot. Bonds10

About (2S)-2-[benzyl-[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide

(2S)-2-[benzyl-[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide (PubChem CID 100729796) has the molecular formula C23H29Cl2N3O4S and a molecular weight of 514.48 g/mol. Its IUPAC name is (2S)-2-[benzyl-[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide.

Molecular Properties

Compound Name(2S)-2-[benzyl-[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide
PubChem CID100729796
Molecular FormulaC23H29Cl2N3O4S
Molecular Weight514.48 g/mol
Exact Mass513.13
IUPAC Name(2S)-2-[benzyl-[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide
SMILESCC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CN(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C23H29Cl2N3O4S/c1-5-21(23(30)26-16(2)3)27(14-17-9-7-6-8-10-17)22(29)15-28(33(4,31)32)20-12-18(24)11-19(25)13-20/h6-13,16,21H,5,14-15H2,1-4H3,(H,26,30)/t21-/m0/s1
InChIKeyQTAMHBTUNWWBGV-NRFANRHFSA-N
XLogP4.09
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.48
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[benzyl-[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide
CID 100729987
2-[(4-bromophenyl)methyl-[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133257738
2-[benzyl-[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide
CID 132677269
(2S)-2-[benzyl-[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide
CID 100731475
N-butan-2-yl-2-[(4-chlorophenyl)methyl-[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 132741295
(2S)-2-[benzyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide
CID 100729386
(2R)-2-[benzyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide
CID 125053800
2-[benzyl-[2-(3-chloro-N-methylsulfonylanilino)acetyl]amino]-N-butan-2-ylbutanamide
CID 132945655
2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132694701
N-butan-2-yl-2-[(4-chlorophenyl)methyl-[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133233621
2-[benzyl-[2-(3-chloro-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133195222
2-[benzyl-[2-(3-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide
CID 132676457

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[benzyl-[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide?
The IUPAC name of (2S)-2-[benzyl-[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide (CID 100729796) is (2S)-2-[benzyl-[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide.
What is the SMILES notation for (2S)-2-[benzyl-[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide?
The canonical SMILES for (2S)-2-[benzyl-[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide is CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CN(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O.
What is the InChIKey of (2S)-2-[benzyl-[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide?
The InChIKey is QTAMHBTUNWWBGV-NRFANRHFSA-N. The full InChI is InChI=1S/C23H29Cl2N3O4S/c1-5-21(23(30)26-16(2)3)27(14-17-9-7-6-8-10-17)22(29)15-28(33(4,31)32)20-12-18(24)11-19(25)13-20/h6-13,16,21H,5,14-15H2,1-4H3,(H,26,30)/t21-/m0/s1.
What are the key properties of (2S)-2-[benzyl-[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide?
(2S)-2-[benzyl-[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide has a molecular weight of 514.48 g/mol, XLogP of 4.09, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[benzyl-[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide is sourced from PubChem (CID 100729796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).