2-[(4-bromophenyl)sulfonyl-methylamino]-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]acetamide

C20H25BrN4O4S — CID 46464930

IUPAC2-[(4-bromophenyl)sulfonyl-methylamino]-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]acetamide
SMILESCC(C)NC(=O)Nc1ccc(CNC(=O)CN(C)S(=O)(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C20H25BrN4O4S/c1-14(2)23-20(27)24-17-8-4-15(5-9-17)12-22-19(26)13-25(3)30(28,29)18-10-6-16(21)7-11-18/h4-11,14H,12-13H2,1-3H3,(H,22,26)(H2,23,24,27)
InChIKeyDYMNJGUFHVIEPF-UHFFFAOYSA-N
MW497.42 g/mol
LogP2.92
Rot. Bonds8

About 2-[(4-bromophenyl)sulfonyl-methylamino]-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]acetamide

2-[(4-bromophenyl)sulfonyl-methylamino]-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]acetamide (PubChem CID 46464930) has the molecular formula C20H25BrN4O4S and a molecular weight of 497.42 g/mol. Its IUPAC name is 2-[(4-bromophenyl)sulfonyl-methylamino]-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-[(4-bromophenyl)sulfonyl-methylamino]-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]acetamide
PubChem CID46464930
Molecular FormulaC20H25BrN4O4S
Molecular Weight497.42 g/mol
Exact Mass496.08
IUPAC Name2-[(4-bromophenyl)sulfonyl-methylamino]-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]acetamide
SMILESCC(C)NC(=O)Nc1ccc(CNC(=O)CN(C)S(=O)(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C20H25BrN4O4S/c1-14(2)23-20(27)24-17-8-4-15(5-9-17)12-22-19(26)13-25(3)30(28,29)18-10-6-16(21)7-11-18/h4-11,14H,12-13H2,1-3H3,(H,22,26)(H2,23,24,27)
InChIKeyDYMNJGUFHVIEPF-UHFFFAOYSA-N
XLogP2.92
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.42
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[[(4-bromophenyl)sulfonylamino]methyl]phenyl]-3-propan-2-ylurea
CID 39666103
N-[4-[[2-[(4-bromophenyl)sulfonyl-methylamino]acetyl]amino]phenyl]-3-methylbutanamide
CID 38950843
2-[(4-bromophenyl)sulfonyl-methylamino]-N-(2-methylpropyl)acetamide
CID 27209258
2-[(4-bromophenyl)sulfonyl-methylamino]-N-ethylacetamide
CID 27276319
1-(4-bromophenyl)-3-propan-2-ylurea
CID 3403454
2-[(4-bromophenyl)sulfonyl-methylamino]-N-propylacetamide
CID 2190609
2-[(4-bromophenyl)sulfonyl-methylamino]-N-[4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]phenyl]acetamide
CID 100797740
3-[[2-[benzenesulfonyl(methyl)amino]acetyl]amino]-N-(4-bromophenyl)propanamide
CID 55951462
2-[(4-bromophenyl)sulfonyl-methylamino]-N-[(2R)-pentan-2-yl]acetamide
CID 27254891
propan-2-yl 2-[[2-[(4-bromophenyl)sulfonyl-methylamino]acetyl]amino]acetate
CID 56543925
2-[(4-bromophenyl)sulfonyl-methylamino]-N-[(5-bromothiophen-2-yl)methyl]acetamide
CID 112826372
2-[(4-bromophenyl)sulfonyl-methylamino]-N-(2,2-dimethylpropyl)acetamide
CID 100797738

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)sulfonyl-methylamino]-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]acetamide?
The IUPAC name of 2-[(4-bromophenyl)sulfonyl-methylamino]-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]acetamide (CID 46464930) is 2-[(4-bromophenyl)sulfonyl-methylamino]-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]acetamide.
What is the SMILES notation for 2-[(4-bromophenyl)sulfonyl-methylamino]-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]acetamide?
The canonical SMILES for 2-[(4-bromophenyl)sulfonyl-methylamino]-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]acetamide is CC(C)NC(=O)Nc1ccc(CNC(=O)CN(C)S(=O)(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of 2-[(4-bromophenyl)sulfonyl-methylamino]-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]acetamide?
The InChIKey is DYMNJGUFHVIEPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrN4O4S/c1-14(2)23-20(27)24-17-8-4-15(5-9-17)12-22-19(26)13-25(3)30(28,29)18-10-6-16(21)7-11-18/h4-11,14H,12-13H2,1-3H3,(H,22,26)(H2,23,24,27).
What are the key properties of 2-[(4-bromophenyl)sulfonyl-methylamino]-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]acetamide?
2-[(4-bromophenyl)sulfonyl-methylamino]-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]acetamide has a molecular weight of 497.42 g/mol, XLogP of 2.92, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)sulfonyl-methylamino]-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]acetamide is sourced from PubChem (CID 46464930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).