N-benzyl-2-[(4-bromophenyl)sulfonyl-(2-methylpropyl)amino]-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]acetamide

C31H33BrFN3O3S — CID 3432628

IUPACN-benzyl-2-[(4-bromophenyl)sulfonyl-(2-methylpropyl)amino]-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]acetamide
SMILESCC(C)CN(CC(=O)N(Cc1ccccc1)Cc1cccn1Cc1ccc(F)cc1)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C31H33BrFN3O3S/c1-24(2)19-36(40(38,39)30-16-12-27(32)13-17-30)23-31(37)35(21-25-7-4-3-5-8-25)22-29-9-6-18-34(29)20-26-10-14-28(33)15-11-26/h3-18,24H,19-23H2,1-2H3
InChIKeyHNUOGLYMKUFQDL-UHFFFAOYSA-N
MW626.59 g/mol
LogP6.31
Rot. Bonds12

About N-benzyl-2-[(4-bromophenyl)sulfonyl-(2-methylpropyl)amino]-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]acetamide

N-benzyl-2-[(4-bromophenyl)sulfonyl-(2-methylpropyl)amino]-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]acetamide (PubChem CID 3432628) has the molecular formula C31H33BrFN3O3S and a molecular weight of 626.59 g/mol. Its IUPAC name is N-benzyl-2-[(4-bromophenyl)sulfonyl-(2-methylpropyl)amino]-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[(4-bromophenyl)sulfonyl-(2-methylpropyl)amino]-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]acetamide
PubChem CID3432628
Molecular FormulaC31H33BrFN3O3S
Molecular Weight626.59 g/mol
Exact Mass625.14
IUPAC NameN-benzyl-2-[(4-bromophenyl)sulfonyl-(2-methylpropyl)amino]-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]acetamide
SMILESCC(C)CN(CC(=O)N(Cc1ccccc1)Cc1cccn1Cc1ccc(F)cc1)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C31H33BrFN3O3S/c1-24(2)19-36(40(38,39)30-16-12-27(32)13-17-30)23-31(37)35(21-25-7-4-3-5-8-25)22-29-9-6-18-34(29)20-26-10-14-28(33)15-11-26/h3-18,24H,19-23H2,1-2H3
InChIKeyHNUOGLYMKUFQDL-UHFFFAOYSA-N
XLogP6.31
TPSA62.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.59
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(4-bromophenyl)sulfonyl-(2-methylpropyl)amino]-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]acetamide?
The IUPAC name of N-benzyl-2-[(4-bromophenyl)sulfonyl-(2-methylpropyl)amino]-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]acetamide (CID 3432628) is N-benzyl-2-[(4-bromophenyl)sulfonyl-(2-methylpropyl)amino]-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]acetamide.
What is the SMILES notation for N-benzyl-2-[(4-bromophenyl)sulfonyl-(2-methylpropyl)amino]-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]acetamide?
The canonical SMILES for N-benzyl-2-[(4-bromophenyl)sulfonyl-(2-methylpropyl)amino]-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]acetamide is CC(C)CN(CC(=O)N(Cc1ccccc1)Cc1cccn1Cc1ccc(F)cc1)S(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of N-benzyl-2-[(4-bromophenyl)sulfonyl-(2-methylpropyl)amino]-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]acetamide?
The InChIKey is HNUOGLYMKUFQDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33BrFN3O3S/c1-24(2)19-36(40(38,39)30-16-12-27(32)13-17-30)23-31(37)35(21-25-7-4-3-5-8-25)22-29-9-6-18-34(29)20-26-10-14-28(33)15-11-26/h3-18,24H,19-23H2,1-2H3.
What are the key properties of N-benzyl-2-[(4-bromophenyl)sulfonyl-(2-methylpropyl)amino]-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]acetamide?
N-benzyl-2-[(4-bromophenyl)sulfonyl-(2-methylpropyl)amino]-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]acetamide has a molecular weight of 626.59 g/mol, XLogP of 6.31, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(4-bromophenyl)sulfonyl-(2-methylpropyl)amino]-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]acetamide is sourced from PubChem (CID 3432628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).