2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide

C27H31BrN4O5S2 — CID 99967163

IUPAC2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide
SMILESCN1CCN(S(=O)(=O)c2ccc(NC(=O)CN(CCc3ccccc3)S(=O)(=O)c3ccc(Br)cc3)cc2)CC1
InChIInChI=1S/C27H31BrN4O5S2/c1-30-17-19-31(20-18-30)38(34,35)26-13-9-24(10-14-26)29-27(33)21-32(16-15-22-5-3-2-4-6-22)39(36,37)25-11-7-23(28)8-12-25/h2-14H,15-21H2,1H3,(H,29,33)
InChIKeyIOFOALSJSWPZJW-UHFFFAOYSA-N
MW635.61 g/mol
LogP3.26
Rot. Bonds10

About 2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide

2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide (PubChem CID 99967163) has the molecular formula C27H31BrN4O5S2 and a molecular weight of 635.61 g/mol. Its IUPAC name is 2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide.

Molecular Properties

Compound Name2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide
PubChem CID99967163
Molecular FormulaC27H31BrN4O5S2
Molecular Weight635.61 g/mol
Exact Mass634.09
IUPAC Name2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide
SMILESCN1CCN(S(=O)(=O)c2ccc(NC(=O)CN(CCc3ccccc3)S(=O)(=O)c3ccc(Br)cc3)cc2)CC1
InChIInChI=1S/C27H31BrN4O5S2/c1-30-17-19-31(20-18-30)38(34,35)26-13-9-24(10-14-26)29-27(33)21-32(16-15-22-5-3-2-4-6-22)39(36,37)25-11-7-23(28)8-12-25/h2-14H,15-21H2,1H3,(H,29,33)
InChIKeyIOFOALSJSWPZJW-UHFFFAOYSA-N
XLogP3.26
TPSA107.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.61
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide
CID 43874397
N-(2-bromophenyl)-2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]acetamide
CID 124544246
2-[(2-chlorophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide
CID 99967215
2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]acetic acid
CID 1092328
N-(4-bromophenyl)-2-[(2,5-dichlorophenyl)sulfonyl-(2-phenylethyl)amino]acetamide
CID 126016058
2-[(4-methylphenyl)sulfonyl-(2-phenylethyl)amino]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide
CID 43874368
4-[[2-[benzenesulfonyl(2-phenylethyl)amino]acetyl]amino]benzamide
CID 45374448
N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-N-(2-phenylethyl)benzenesulfonamide
CID 45374408
N-(3-methylphenyl)-2-[(4-methylphenyl)sulfonyl-(2-phenylethyl)amino]acetamide
CID 1232004
2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-butylacetamide
CID 126064929
N-[(1R)-1-(4-bromophenyl)ethyl]-2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]acetamide
CID 94861126
2-[(4-bromophenyl)methyl-methylamino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 2698720

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide?
The IUPAC name of 2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide (CID 99967163) is 2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide.
What is the SMILES notation for 2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide?
The canonical SMILES for 2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide is CN1CCN(S(=O)(=O)c2ccc(NC(=O)CN(CCc3ccccc3)S(=O)(=O)c3ccc(Br)cc3)cc2)CC1.
What is the InChIKey of 2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide?
The InChIKey is IOFOALSJSWPZJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31BrN4O5S2/c1-30-17-19-31(20-18-30)38(34,35)26-13-9-24(10-14-26)29-27(33)21-32(16-15-22-5-3-2-4-6-22)39(36,37)25-11-7-23(28)8-12-25/h2-14H,15-21H2,1H3,(H,29,33).
What are the key properties of 2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide?
2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide has a molecular weight of 635.61 g/mol, XLogP of 3.26, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide is sourced from PubChem (CID 99967163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).