2-[(4-bromophenyl)sulfonyl-methylamino]-N-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]acetamide

C21H27BrN2O5S — CID 55706414

IUPAC2-[(4-bromophenyl)sulfonyl-methylamino]-N-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]acetamide
SMILESCOc1cc(C(C)NC(=O)CN(C)S(=O)(=O)c2ccc(Br)cc2)ccc1OC(C)C
InChIInChI=1S/C21H27BrN2O5S/c1-14(2)29-19-11-6-16(12-20(19)28-5)15(3)23-21(25)13-24(4)30(26,27)18-9-7-17(22)8-10-18/h6-12,14-15H,13H2,1-5H3,(H,23,25)
InChIKeyPIXPYSDZJQKRDS-UHFFFAOYSA-N
MW499.43 g/mol
LogP3.74
Rot. Bonds9

About 2-[(4-bromophenyl)sulfonyl-methylamino]-N-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]acetamide

2-[(4-bromophenyl)sulfonyl-methylamino]-N-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]acetamide (PubChem CID 55706414) has the molecular formula C21H27BrN2O5S and a molecular weight of 499.43 g/mol. Its IUPAC name is 2-[(4-bromophenyl)sulfonyl-methylamino]-N-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[(4-bromophenyl)sulfonyl-methylamino]-N-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]acetamide
PubChem CID55706414
Molecular FormulaC21H27BrN2O5S
Molecular Weight499.43 g/mol
Exact Mass498.08
IUPAC Name2-[(4-bromophenyl)sulfonyl-methylamino]-N-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]acetamide
SMILESCOc1cc(C(C)NC(=O)CN(C)S(=O)(=O)c2ccc(Br)cc2)ccc1OC(C)C
InChIInChI=1S/C21H27BrN2O5S/c1-14(2)29-19-11-6-16(12-20(19)28-5)15(3)23-21(25)13-24(4)30(26,27)18-9-7-17(22)8-10-18/h6-12,14-15H,13H2,1-5H3,(H,23,25)
InChIKeyPIXPYSDZJQKRDS-UHFFFAOYSA-N
XLogP3.74
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.43
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-bromophenyl)sulfonyl-methylamino]-N-[1-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 43871944
N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-2-[(4-ethoxyphenyl)sulfonyl-methylamino]acetamide
CID 28546620
2-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 28547003
2-[(4-bromophenyl)sulfonyl-methylamino]-N-[(1S)-1-(2-methoxyphenyl)ethyl]acetamide
CID 28544990
N-[(1S)-1-(3-bromophenyl)ethyl]-2-[(4-bromophenyl)sulfonyl-methylamino]acetamide
CID 28544998
N-[1-(4-bromophenyl)ethyl]-2-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]acetamide
CID 43891536
2-[(4-bromophenyl)sulfonyl-methylamino]-N-[1-(4-methylsulfonylphenyl)ethyl]acetamide
CID 43078004
2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]-N-[(1R)-1-(4-methoxyphenyl)ethyl]acetamide
CID 28546036
2-[(4-bromophenyl)sulfonyl-methylamino]-N-[1-(4-fluorophenyl)ethyl]acetamide
CID 43891555
N-[(1S)-1-(4-bromophenyl)ethyl]-2-[(4-chlorophenyl)sulfonyl-methylamino]acetamide
CID 26714215
2-[(4-bromophenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]-N-[1-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 43872175
N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-[(4-methoxyphenyl)sulfonyl-methylamino]acetamide
CID 26034287

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)sulfonyl-methylamino]-N-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]acetamide?
The IUPAC name of 2-[(4-bromophenyl)sulfonyl-methylamino]-N-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]acetamide (CID 55706414) is 2-[(4-bromophenyl)sulfonyl-methylamino]-N-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]acetamide.
What is the SMILES notation for 2-[(4-bromophenyl)sulfonyl-methylamino]-N-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]acetamide?
The canonical SMILES for 2-[(4-bromophenyl)sulfonyl-methylamino]-N-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]acetamide is COc1cc(C(C)NC(=O)CN(C)S(=O)(=O)c2ccc(Br)cc2)ccc1OC(C)C.
What is the InChIKey of 2-[(4-bromophenyl)sulfonyl-methylamino]-N-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]acetamide?
The InChIKey is PIXPYSDZJQKRDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27BrN2O5S/c1-14(2)29-19-11-6-16(12-20(19)28-5)15(3)23-21(25)13-24(4)30(26,27)18-9-7-17(22)8-10-18/h6-12,14-15H,13H2,1-5H3,(H,23,25).
What are the key properties of 2-[(4-bromophenyl)sulfonyl-methylamino]-N-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]acetamide?
2-[(4-bromophenyl)sulfonyl-methylamino]-N-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]acetamide has a molecular weight of 499.43 g/mol, XLogP of 3.74, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)sulfonyl-methylamino]-N-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]acetamide is sourced from PubChem (CID 55706414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).