2-[butan-2-yl-(2,5-dichlorophenyl)sulfonylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide

C27H32Cl2N2O5S2 — CID 5209886

IUPAC2-[butan-2-yl-(2,5-dichlorophenyl)sulfonylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide
SMILESCCC(C)N(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cccs1)S(=O)(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C27H32Cl2N2O5S2/c1-5-19(2)31(38(33,34)26-16-21(28)9-10-23(26)29)18-27(32)30(17-22-7-6-14-37-22)13-12-20-8-11-24(35-3)25(15-20)36-4/h6-11,14-16,19H,5,12-13,17-18H2,1-4H3
InChIKeyABMVKHXJZHCPMX-UHFFFAOYSA-N
MW599.60 g/mol
LogP6.13
Rot. Bonds13

About 2-[butan-2-yl-(2,5-dichlorophenyl)sulfonylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide

2-[butan-2-yl-(2,5-dichlorophenyl)sulfonylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 5209886) has the molecular formula C27H32Cl2N2O5S2 and a molecular weight of 599.60 g/mol. Its IUPAC name is 2-[butan-2-yl-(2,5-dichlorophenyl)sulfonylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[butan-2-yl-(2,5-dichlorophenyl)sulfonylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide
PubChem CID5209886
Molecular FormulaC27H32Cl2N2O5S2
Molecular Weight599.60 g/mol
Exact Mass598.11
IUPAC Name2-[butan-2-yl-(2,5-dichlorophenyl)sulfonylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide
SMILESCCC(C)N(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cccs1)S(=O)(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C27H32Cl2N2O5S2/c1-5-19(2)31(38(33,34)26-16-21(28)9-10-23(26)29)18-27(32)30(17-22-7-6-14-37-22)13-12-20-8-11-24(35-3)25(15-20)36-4/h6-11,14-16,19H,5,12-13,17-18H2,1-4H3
InChIKeyABMVKHXJZHCPMX-UHFFFAOYSA-N
XLogP6.13
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.60
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-benzyl-2-[butan-2-yl-(2,5-dichlorophenyl)sulfonylamino]-N-(thiophen-2-ylmethyl)acetamide
CID 3542326
2-[(4-chlorophenyl)sulfonyl-(3-methoxypropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide
CID 4004907
N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-propan-2-ylpentanamide
CID 4021860
2-[[(2S)-butan-2-yl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide
CID 7283565
2-[benzylcarbamoyl(butan-2-yl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide
CID 4011032
3,5-dichloro-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(3-ethoxypropyl)benzamide
CID 3944832
3,4-dichloro-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide
CID 3654381
N-cyclopropyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-2-methylpropanamide
CID 4308638
2-[butyl-[(3-chlorophenyl)carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide
CID 5224406
2-[butan-2-yl-[[2,6-di(propan-2-yl)phenyl]carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide
CID 3954876
2-[butan-2-yl-[(2-ethylphenyl)carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide
CID 3273467
N-cyclopropyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]propanamide
CID 3505750

Frequently Asked Questions

What is the IUPAC name of 2-[butan-2-yl-(2,5-dichlorophenyl)sulfonylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide?
The IUPAC name of 2-[butan-2-yl-(2,5-dichlorophenyl)sulfonylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide (CID 5209886) is 2-[butan-2-yl-(2,5-dichlorophenyl)sulfonylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[butan-2-yl-(2,5-dichlorophenyl)sulfonylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide?
The canonical SMILES for 2-[butan-2-yl-(2,5-dichlorophenyl)sulfonylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide is CCC(C)N(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cccs1)S(=O)(=O)c1cc(Cl)ccc1Cl.
What is the InChIKey of 2-[butan-2-yl-(2,5-dichlorophenyl)sulfonylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide?
The InChIKey is ABMVKHXJZHCPMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32Cl2N2O5S2/c1-5-19(2)31(38(33,34)26-16-21(28)9-10-23(26)29)18-27(32)30(17-22-7-6-14-37-22)13-12-20-8-11-24(35-3)25(15-20)36-4/h6-11,14-16,19H,5,12-13,17-18H2,1-4H3.
What are the key properties of 2-[butan-2-yl-(2,5-dichlorophenyl)sulfonylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide?
2-[butan-2-yl-(2,5-dichlorophenyl)sulfonylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 599.60 g/mol, XLogP of 6.13, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butan-2-yl-(2,5-dichlorophenyl)sulfonylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 5209886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).