N-tert-butyl-2-[[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide

C31H37Cl2N3O4S — CID 132639013

IUPACN-tert-butyl-2-[[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide
SMILESCCC(C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CN(c1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C31H37Cl2N3O4S/c1-6-28(30(38)34-31(3,4)5)35(17-16-23-10-8-7-9-11-23)29(37)21-36(26-19-24(32)18-25(33)20-26)41(39,40)27-14-12-22(2)13-15-27/h7-15,18-20,28H,6,16-17,21H2,1-5H3,(H,34,38)
InChIKeyDGZJUHRLYOKVNC-UHFFFAOYSA-N
MW618.63 g/mol
LogP6.26
Rot. Bonds11

About N-tert-butyl-2-[[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide

N-tert-butyl-2-[[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide (PubChem CID 132639013) has the molecular formula C31H37Cl2N3O4S and a molecular weight of 618.63 g/mol. Its IUPAC name is N-tert-butyl-2-[[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide
PubChem CID132639013
Molecular FormulaC31H37Cl2N3O4S
Molecular Weight618.63 g/mol
Exact Mass617.19
IUPAC NameN-tert-butyl-2-[[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide
SMILESCCC(C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CN(c1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C31H37Cl2N3O4S/c1-6-28(30(38)34-31(3,4)5)35(17-16-23-10-8-7-9-11-23)29(37)21-36(26-19-24(32)18-25(33)20-26)41(39,40)27-14-12-22(2)13-15-27/h7-15,18-20,28H,6,16-17,21H2,1-5H3,(H,34,38)
InChIKeyDGZJUHRLYOKVNC-UHFFFAOYSA-N
XLogP6.26
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.63
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-tert-butyl-2-[[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 125052822
2-[[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-methylbutanamide
CID 132692261
2-[[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 132695639
N-tert-butyl-2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide
CID 132638122
N-tert-butyl-2-[[2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide
CID 132631628
2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-(2-phenylethyl)amino]-N-ethylbutanamide
CID 132692268
N-tert-butyl-2-[[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]butanamide
CID 132645637
N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133148171
2-[[2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 132690284
2-[[2-[N-(benzenesulfonyl)-3-chloroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-tert-butylbutanamide
CID 132743490
2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-tert-butylbutanamide
CID 132754823
(2R)-2-[(4-bromophenyl)methyl-[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 125092898

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide?
The IUPAC name of N-tert-butyl-2-[[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide (CID 132639013) is N-tert-butyl-2-[[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide.
What is the SMILES notation for N-tert-butyl-2-[[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide?
The canonical SMILES for N-tert-butyl-2-[[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide is CCC(C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CN(c1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-tert-butyl-2-[[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide?
The InChIKey is DGZJUHRLYOKVNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37Cl2N3O4S/c1-6-28(30(38)34-31(3,4)5)35(17-16-23-10-8-7-9-11-23)29(37)21-36(26-19-24(32)18-25(33)20-26)41(39,40)27-14-12-22(2)13-15-27/h7-15,18-20,28H,6,16-17,21H2,1-5H3,(H,34,38).
What are the key properties of N-tert-butyl-2-[[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide?
N-tert-butyl-2-[[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide has a molecular weight of 618.63 g/mol, XLogP of 6.26, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide is sourced from PubChem (CID 132639013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).