N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-2-[(4-fluorophenyl)sulfonyl-propylamino]acetamide

C29H35BrFN3O3S — CID 4016787

IUPACN-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-2-[(4-fluorophenyl)sulfonyl-propylamino]acetamide
SMILESCCCN(CC(=O)N(Cc1cccn1Cc1ccc(Br)cc1)C1CCCCC1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C29H35BrFN3O3S/c1-2-18-33(38(36,37)28-16-14-25(31)15-17-28)22-29(35)34(26-7-4-3-5-8-26)21-27-9-6-19-32(27)20-23-10-12-24(30)13-11-23/h6,9-17,19,26H,2-5,7-8,18,20-22H2,1H3
InChIKeyXCOJLXPRKOZTMS-UHFFFAOYSA-N
MW604.59 g/mol
LogP6.20
Rot. Bonds11

About N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-2-[(4-fluorophenyl)sulfonyl-propylamino]acetamide

N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-2-[(4-fluorophenyl)sulfonyl-propylamino]acetamide (PubChem CID 4016787) has the molecular formula C29H35BrFN3O3S and a molecular weight of 604.59 g/mol. Its IUPAC name is N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-2-[(4-fluorophenyl)sulfonyl-propylamino]acetamide.

Molecular Properties

Compound NameN-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-2-[(4-fluorophenyl)sulfonyl-propylamino]acetamide
PubChem CID4016787
Molecular FormulaC29H35BrFN3O3S
Molecular Weight604.59 g/mol
Exact Mass603.16
IUPAC NameN-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-2-[(4-fluorophenyl)sulfonyl-propylamino]acetamide
SMILESCCCN(CC(=O)N(Cc1cccn1Cc1ccc(Br)cc1)C1CCCCC1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C29H35BrFN3O3S/c1-2-18-33(38(36,37)28-16-14-25(31)15-17-28)22-29(35)34(26-7-4-3-5-8-26)21-27-9-6-19-32(27)20-23-10-12-24(30)13-11-23/h6,9-17,19,26H,2-5,7-8,18,20-22H2,1H3
InChIKeyXCOJLXPRKOZTMS-UHFFFAOYSA-N
XLogP6.20
TPSA62.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.59
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N~2~-(4-bromobenzyl)-N~2~-(phenylsulfonyl)-N-(pyridin-2-ylmethyl)glycinamide
CID 1322375
2-[benzenesulfonyl-[(4-bromophenyl)methyl]amino]-N-(pyridin-3-ylmethyl)acetamide
CID 1233501
1-(4-Bromophenyl)-2-((4-bromophenyl)sulfonyl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine
CID 16032946
2-[benzenesulfonyl-[(4-bromophenyl)methyl]amino]-N-(pyridin-4-ylmethyl)acetamide
CID 1334434
2-{[(4-bromophenyl)sulfonyl]benzylamino}-N-(2-pyridylmethyl)acetamide
CID 1120647
N-tert-butyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-2-[2-methylpropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide
CID 3413674
N-benzyl-2-[(4-bromophenyl)sulfonyl-(2-methylpropyl)amino]-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]acetamide
CID 3432628
N-benzyl-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]acetamide
CID 3461865
N-benzyl-2-[(4-chlorophenyl)sulfonyl-(2-methylpropyl)amino]-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]acetamide
CID 3684849
N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-2-[(4-fluorophenyl)sulfonyl-(2-methoxyethyl)amino]acetamide
CID 3985266
N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-2-fluoro-N-propan-2-ylbenzamide
CID 4007072
N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-2-[propyl-[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide
CID 4552238

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-2-[(4-fluorophenyl)sulfonyl-propylamino]acetamide?
The IUPAC name of N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-2-[(4-fluorophenyl)sulfonyl-propylamino]acetamide (CID 4016787) is N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-2-[(4-fluorophenyl)sulfonyl-propylamino]acetamide.
What is the SMILES notation for N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-2-[(4-fluorophenyl)sulfonyl-propylamino]acetamide?
The canonical SMILES for N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-2-[(4-fluorophenyl)sulfonyl-propylamino]acetamide is CCCN(CC(=O)N(Cc1cccn1Cc1ccc(Br)cc1)C1CCCCC1)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-2-[(4-fluorophenyl)sulfonyl-propylamino]acetamide?
The InChIKey is XCOJLXPRKOZTMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35BrFN3O3S/c1-2-18-33(38(36,37)28-16-14-25(31)15-17-28)22-29(35)34(26-7-4-3-5-8-26)21-27-9-6-19-32(27)20-23-10-12-24(30)13-11-23/h6,9-17,19,26H,2-5,7-8,18,20-22H2,1H3.
What are the key properties of N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-2-[(4-fluorophenyl)sulfonyl-propylamino]acetamide?
N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-2-[(4-fluorophenyl)sulfonyl-propylamino]acetamide has a molecular weight of 604.59 g/mol, XLogP of 6.20, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-2-[(4-fluorophenyl)sulfonyl-propylamino]acetamide is sourced from PubChem (CID 4016787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).