2-[(4,5-dichlorocyclohexa-2,4-dien-1-yl)-[2-[[1-[4-[2-(methanesulfonamido)phenyl]phenyl]-2-morpholin-4-ylethyl]-methylamino]-2-oxoethyl]amino]acetamide

C30H37Cl2N5O5S — CID 71131173

IUPAC2-[(4,5-dichlorocyclohexa-2,4-dien-1-yl)-[2-[[1-[4-[2-(methanesulfonamido)phenyl]phenyl]-2-morpholin-4-ylethyl]-methylamino]-2-oxoethyl]amino]acetamide
SMILESCN(C(=O)CN(CC(N)=O)C1C=CC(Cl)=C(Cl)C1)C(CN1CCOCC1)c1ccc(-c2ccccc2NS(C)(=O)=O)cc1
InChIInChI=1S/C30H37Cl2N5O5S/c1-35(30(39)20-37(19-29(33)38)23-11-12-25(31)26(32)17-23)28(18-36-13-15-42-16-14-36)22-9-7-21(8-10-22)24-5-3-4-6-27(24)34-43(2,40)41/h3-12,23,28,34H,13-20H2,1-2H3,(H2,33,38)
InChIKeyWRYNCGDGSJAFGN-UHFFFAOYSA-N
MW650.63 g/mol
LogP3.36
Rot. Bonds12

About 2-[(4,5-dichlorocyclohexa-2,4-dien-1-yl)-[2-[[1-[4-[2-(methanesulfonamido)phenyl]phenyl]-2-morpholin-4-ylethyl]-methylamino]-2-oxoethyl]amino]acetamide

2-[(4,5-dichlorocyclohexa-2,4-dien-1-yl)-[2-[[1-[4-[2-(methanesulfonamido)phenyl]phenyl]-2-morpholin-4-ylethyl]-methylamino]-2-oxoethyl]amino]acetamide (PubChem CID 71131173) has the molecular formula C30H37Cl2N5O5S and a molecular weight of 650.63 g/mol. Its IUPAC name is 2-[(4,5-dichlorocyclohexa-2,4-dien-1-yl)-[2-[[1-[4-[2-(methanesulfonamido)phenyl]phenyl]-2-morpholin-4-ylethyl]-methylamino]-2-oxoethyl]amino]acetamide.

Molecular Properties

Compound Name2-[(4,5-dichlorocyclohexa-2,4-dien-1-yl)-[2-[[1-[4-[2-(methanesulfonamido)phenyl]phenyl]-2-morpholin-4-ylethyl]-methylamino]-2-oxoethyl]amino]acetamide
PubChem CID71131173
Molecular FormulaC30H37Cl2N5O5S
Molecular Weight650.63 g/mol
Exact Mass649.19
IUPAC Name2-[(4,5-dichlorocyclohexa-2,4-dien-1-yl)-[2-[[1-[4-[2-(methanesulfonamido)phenyl]phenyl]-2-morpholin-4-ylethyl]-methylamino]-2-oxoethyl]amino]acetamide
SMILESCN(C(=O)CN(CC(N)=O)C1C=CC(Cl)=C(Cl)C1)C(CN1CCOCC1)c1ccc(-c2ccccc2NS(C)(=O)=O)cc1
InChIInChI=1S/C30H37Cl2N5O5S/c1-35(30(39)20-37(19-29(33)38)23-11-12-25(31)26(32)17-23)28(18-36-13-15-42-16-14-36)22-9-7-21(8-10-22)24-5-3-4-6-27(24)34-43(2,40)41/h3-12,23,28,34H,13-20H2,1-2H3,(H2,33,38)
InChIKeyWRYNCGDGSJAFGN-UHFFFAOYSA-N
XLogP3.36
TPSA125.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.63
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[(4,5-dichlorocyclohexa-2,4-dien-1-yl)-[2-[[1-[4-[2-(methanesulfonamido)phenyl]phenyl]-2-morpholin-4-ylethyl]-methylamino]-2-oxoethyl]amino]acetamide with MolForge

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Related Compounds

2-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)-N-[1-[4-[2-(methanesulfonamido)phenyl]phenyl]-2-morpholin-4-ylethyl]-N-methylacetamide
CID 57488924
2-[4-[1-[[2-[3,4-dichloro-N-(cyanomethyl)anilino]acetyl]-methylamino]-2-morpholin-4-ylethyl]phenyl]benzamide
CID 57488883
2-[2-(methanesulfonamido)phenyl]-N-methyl-N-[(1R)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide;methanesulfonic acid
CID 10229395
3-[4-[1-[[2-(3,4-dichloro-N-methylanilino)acetyl]-methylamino]-2-morpholin-4-ylethyl]phenyl]-N-methylbenzamide
CID 57488881
4-[4-[1-[[2-[3,4-dichloro-N-(cyanomethyl)anilino]acetyl]-methylamino]-2-morpholin-4-ylethyl]phenyl]benzamide
CID 57488888
N-[1-[4-(4-acetamidophenyl)phenyl]-2-morpholin-4-ylethyl]-2-(5-chloro-2-hydroxyanilino)-N-methylacetamide
CID 59809684
N-[1-(3-hydroxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[2-(methanesulfonamido)phenyl]-N-methylacetamide;methanesulfonic acid
CID 10119137
N-[(1S)-1-[3-(2-acetamidophenyl)phenyl]-2-morpholin-4-ylethyl]-2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-methylacetamide
CID 71131167
N-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-7-(methanesulfonamido)-N-methyl-2,3-dihydro-1-benzofuran-2-carboxamide
CID 143014417
2-(6,7-dichloro-2-oxoquinoxalin-1-yl)-N-methyl-N-[2-morpholin-4-yl-1-(4-phenylphenyl)ethyl]acetamide
CID 46940931
2-(N-[2-[[(1R)-1-[4-(4-acetamidophenyl)phenyl]-2-pyrrolidin-1-ylethyl]-methylamino]-2-oxoethyl]-3,4-dichloroanilino)acetamide
CID 57489035
3-[4-[1-[[2-[3,4-dichloro-N-(2-methoxyethyl)anilino]acetyl]-methylamino]-2-morpholin-4-ylethyl]phenyl]-N,N-dimethylbenzamide
CID 57488938

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dichlorocyclohexa-2,4-dien-1-yl)-[2-[[1-[4-[2-(methanesulfonamido)phenyl]phenyl]-2-morpholin-4-ylethyl]-methylamino]-2-oxoethyl]amino]acetamide?
The IUPAC name of 2-[(4,5-dichlorocyclohexa-2,4-dien-1-yl)-[2-[[1-[4-[2-(methanesulfonamido)phenyl]phenyl]-2-morpholin-4-ylethyl]-methylamino]-2-oxoethyl]amino]acetamide (CID 71131173) is 2-[(4,5-dichlorocyclohexa-2,4-dien-1-yl)-[2-[[1-[4-[2-(methanesulfonamido)phenyl]phenyl]-2-morpholin-4-ylethyl]-methylamino]-2-oxoethyl]amino]acetamide.
What is the SMILES notation for 2-[(4,5-dichlorocyclohexa-2,4-dien-1-yl)-[2-[[1-[4-[2-(methanesulfonamido)phenyl]phenyl]-2-morpholin-4-ylethyl]-methylamino]-2-oxoethyl]amino]acetamide?
The canonical SMILES for 2-[(4,5-dichlorocyclohexa-2,4-dien-1-yl)-[2-[[1-[4-[2-(methanesulfonamido)phenyl]phenyl]-2-morpholin-4-ylethyl]-methylamino]-2-oxoethyl]amino]acetamide is CN(C(=O)CN(CC(N)=O)C1C=CC(Cl)=C(Cl)C1)C(CN1CCOCC1)c1ccc(-c2ccccc2NS(C)(=O)=O)cc1.
What is the InChIKey of 2-[(4,5-dichlorocyclohexa-2,4-dien-1-yl)-[2-[[1-[4-[2-(methanesulfonamido)phenyl]phenyl]-2-morpholin-4-ylethyl]-methylamino]-2-oxoethyl]amino]acetamide?
The InChIKey is WRYNCGDGSJAFGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37Cl2N5O5S/c1-35(30(39)20-37(19-29(33)38)23-11-12-25(31)26(32)17-23)28(18-36-13-15-42-16-14-36)22-9-7-21(8-10-22)24-5-3-4-6-27(24)34-43(2,40)41/h3-12,23,28,34H,13-20H2,1-2H3,(H2,33,38).
What are the key properties of 2-[(4,5-dichlorocyclohexa-2,4-dien-1-yl)-[2-[[1-[4-[2-(methanesulfonamido)phenyl]phenyl]-2-morpholin-4-ylethyl]-methylamino]-2-oxoethyl]amino]acetamide?
2-[(4,5-dichlorocyclohexa-2,4-dien-1-yl)-[2-[[1-[4-[2-(methanesulfonamido)phenyl]phenyl]-2-morpholin-4-ylethyl]-methylamino]-2-oxoethyl]amino]acetamide has a molecular weight of 650.63 g/mol, XLogP of 3.36, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dichlorocyclohexa-2,4-dien-1-yl)-[2-[[1-[4-[2-(methanesulfonamido)phenyl]phenyl]-2-morpholin-4-ylethyl]-methylamino]-2-oxoethyl]amino]acetamide is sourced from PubChem (CID 71131173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).