(2R)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide

C30H35Cl2N3O4S — CID 125068453

IUPAC(2R)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
SMILESCCc1ccc(N(CC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](C)C(=O)N[C@H](C)CC)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C30H35Cl2N3O4S/c1-5-21(3)33-30(37)22(4)34(19-26-27(31)13-10-14-28(26)32)29(36)20-35(24-17-15-23(6-2)16-18-24)40(38,39)25-11-8-7-9-12-25/h7-18,21-22H,5-6,19-20H2,1-4H3,(H,33,37)/t21-,22-/m1/s1
InChIKeyBELQYIXBHYJQJC-FGZHOGPDSA-N
MW604.60 g/mol
LogP6.08
Rot. Bonds12

About (2R)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide

(2R)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide (PubChem CID 125068453) has the molecular formula C30H35Cl2N3O4S and a molecular weight of 604.60 g/mol. Its IUPAC name is (2R)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide.

Molecular Properties

Compound Name(2R)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
PubChem CID125068453
Molecular FormulaC30H35Cl2N3O4S
Molecular Weight604.60 g/mol
Exact Mass603.17
IUPAC Name(2R)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
SMILESCCc1ccc(N(CC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](C)C(=O)N[C@H](C)CC)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C30H35Cl2N3O4S/c1-5-21(3)33-30(37)22(4)34(19-26-27(31)13-10-14-28(26)32)29(36)20-35(24-17-15-23(6-2)16-18-24)40(38,39)25-11-8-7-9-12-25/h7-18,21-22H,5-6,19-20H2,1-4H3,(H,33,37)/t21-,22-/m1/s1
InChIKeyBELQYIXBHYJQJC-FGZHOGPDSA-N
XLogP6.08
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.60
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-butan-2-ylpropanamide
CID 132751258
2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-butan-2-ylpropanamide
CID 132743361
(2R)-2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 100592361
(2S)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 125072775
(2R)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-tert-butylpropanamide
CID 125057337
(2R)-2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100736251
N-butan-2-yl-2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 132754004
(2R)-2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100736517
(2R)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 125099300
(2S)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]propanamide
CID 125106356
(2R)-2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 100592674
(2S)-2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 125075932

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide?
The IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide (CID 125068453) is (2R)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide.
What is the SMILES notation for (2R)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide?
The canonical SMILES for (2R)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide is CCc1ccc(N(CC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](C)C(=O)N[C@H](C)CC)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of (2R)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide?
The InChIKey is BELQYIXBHYJQJC-FGZHOGPDSA-N. The full InChI is InChI=1S/C30H35Cl2N3O4S/c1-5-21(3)33-30(37)22(4)34(19-26-27(31)13-10-14-28(26)32)29(36)20-35(24-17-15-23(6-2)16-18-24)40(38,39)25-11-8-7-9-12-25/h7-18,21-22H,5-6,19-20H2,1-4H3,(H,33,37)/t21-,22-/m1/s1.
What are the key properties of (2R)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide?
(2R)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide has a molecular weight of 604.60 g/mol, XLogP of 6.08, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide is sourced from PubChem (CID 125068453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).