N-[4-[[2-[(4-bromophenyl)sulfonyl-methylamino]acetyl]amino]phenyl]-3-methylbutanamide

C20H24BrN3O4S — CID 38950843

IUPACN-[4-[[2-[(4-bromophenyl)sulfonyl-methylamino]acetyl]amino]phenyl]-3-methylbutanamide
SMILESCC(C)CC(=O)Nc1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C20H24BrN3O4S/c1-14(2)12-19(25)22-16-6-8-17(9-7-16)23-20(26)13-24(3)29(27,28)18-10-4-15(21)5-11-18/h4-11,14H,12-13H2,1-3H3,(H,22,25)(H,23,26)
InChIKeyKZECYDVLKLHODQ-UHFFFAOYSA-N
MW482.40 g/mol
LogP3.69
Rot. Bonds8

About N-[4-[[2-[(4-bromophenyl)sulfonyl-methylamino]acetyl]amino]phenyl]-3-methylbutanamide

N-[4-[[2-[(4-bromophenyl)sulfonyl-methylamino]acetyl]amino]phenyl]-3-methylbutanamide (PubChem CID 38950843) has the molecular formula C20H24BrN3O4S and a molecular weight of 482.40 g/mol. Its IUPAC name is N-[4-[[2-[(4-bromophenyl)sulfonyl-methylamino]acetyl]amino]phenyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[4-[[2-[(4-bromophenyl)sulfonyl-methylamino]acetyl]amino]phenyl]-3-methylbutanamide
PubChem CID38950843
Molecular FormulaC20H24BrN3O4S
Molecular Weight482.40 g/mol
Exact Mass481.07
IUPAC NameN-[4-[[2-[(4-bromophenyl)sulfonyl-methylamino]acetyl]amino]phenyl]-3-methylbutanamide
SMILESCC(C)CC(=O)Nc1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C20H24BrN3O4S/c1-14(2)12-19(25)22-16-6-8-17(9-7-16)23-20(26)13-24(3)29(27,28)18-10-4-15(21)5-11-18/h4-11,14H,12-13H2,1-3H3,(H,22,25)(H,23,26)
InChIKeyKZECYDVLKLHODQ-UHFFFAOYSA-N
XLogP3.69
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.40
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-bromophenyl)sulfonyl-methylamino]-N-(2-methylpropyl)acetamide
CID 27209258
2-[(4-bromophenyl)sulfonyl-methylamino]-N-[(2R)-pentan-2-yl]acetamide
CID 27254891
N-(4-bromophenyl)-2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]acetamide
CID 5128990
2-[(4-bromophenyl)sulfonyl-methylamino]-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]acetamide
CID 46464930
2-[(4-bromophenyl)sulfonyl-methylamino]-N-[4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]phenyl]acetamide
CID 100797740
N-[4-[3-[(4-bromophenyl)sulfonylamino]propanoylamino]phenyl]-3-methylbutanamide
CID 33033362
3-[[2-[benzenesulfonyl(methyl)amino]acetyl]amino]-N-(4-bromophenyl)propanamide
CID 55951462
2-[(4-bromophenyl)sulfonyl-methylamino]-N-ethylacetamide
CID 27276319
2-[(4-bromophenyl)sulfonyl-methylamino]-N-[1-(4-methylsulfonylphenyl)ethyl]acetamide
CID 43078004
2-[[2-[(4-bromophenyl)sulfonyl-methylamino]acetyl]amino]butanoic acid
CID 119223647
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

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-[(4-bromophenyl)sulfonyl-methylamino]acetyl]amino]phenyl]-3-methylbutanamide?
The IUPAC name of N-[4-[[2-[(4-bromophenyl)sulfonyl-methylamino]acetyl]amino]phenyl]-3-methylbutanamide (CID 38950843) is N-[4-[[2-[(4-bromophenyl)sulfonyl-methylamino]acetyl]amino]phenyl]-3-methylbutanamide.
What is the SMILES notation for N-[4-[[2-[(4-bromophenyl)sulfonyl-methylamino]acetyl]amino]phenyl]-3-methylbutanamide?
The canonical SMILES for N-[4-[[2-[(4-bromophenyl)sulfonyl-methylamino]acetyl]amino]phenyl]-3-methylbutanamide is CC(C)CC(=O)Nc1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of N-[4-[[2-[(4-bromophenyl)sulfonyl-methylamino]acetyl]amino]phenyl]-3-methylbutanamide?
The InChIKey is KZECYDVLKLHODQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrN3O4S/c1-14(2)12-19(25)22-16-6-8-17(9-7-16)23-20(26)13-24(3)29(27,28)18-10-4-15(21)5-11-18/h4-11,14H,12-13H2,1-3H3,(H,22,25)(H,23,26).
What are the key properties of N-[4-[[2-[(4-bromophenyl)sulfonyl-methylamino]acetyl]amino]phenyl]-3-methylbutanamide?
N-[4-[[2-[(4-bromophenyl)sulfonyl-methylamino]acetyl]amino]phenyl]-3-methylbutanamide has a molecular weight of 482.40 g/mol, XLogP of 3.69, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-[(4-bromophenyl)sulfonyl-methylamino]acetyl]amino]phenyl]-3-methylbutanamide is sourced from PubChem (CID 38950843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).