N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[2-methoxyethyl(naphthalen-1-ylsulfonyl)amino]acetamide

C31H36BrN3O4S — CID 3967967

IUPACN-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[2-methoxyethyl(naphthalen-1-ylsulfonyl)amino]acetamide
SMILESCCCCN(Cc1cccn1Cc1ccc(Br)cc1)C(=O)CN(CCOC)S(=O)(=O)c1cccc2ccccc12
InChIInChI=1S/C31H36BrN3O4S/c1-3-4-18-34(23-28-11-8-19-33(28)22-25-14-16-27(32)17-15-25)31(36)24-35(20-21-39-2)40(37,38)30-13-7-10-26-9-5-6-12-29(26)30/h5-17,19H,3-4,18,20-24H2,1-2H3
InChIKeyYPVWDLBNUBXNAC-UHFFFAOYSA-N
MW626.62 g/mol
LogP5.92
Rot. Bonds14

About N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[2-methoxyethyl(naphthalen-1-ylsulfonyl)amino]acetamide

N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[2-methoxyethyl(naphthalen-1-ylsulfonyl)amino]acetamide (PubChem CID 3967967) has the molecular formula C31H36BrN3O4S and a molecular weight of 626.62 g/mol. Its IUPAC name is N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[2-methoxyethyl(naphthalen-1-ylsulfonyl)amino]acetamide.

Molecular Properties

Compound NameN-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[2-methoxyethyl(naphthalen-1-ylsulfonyl)amino]acetamide
PubChem CID3967967
Molecular FormulaC31H36BrN3O4S
Molecular Weight626.62 g/mol
Exact Mass625.16
IUPAC NameN-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[2-methoxyethyl(naphthalen-1-ylsulfonyl)amino]acetamide
SMILESCCCCN(Cc1cccn1Cc1ccc(Br)cc1)C(=O)CN(CCOC)S(=O)(=O)c1cccc2ccccc12
InChIInChI=1S/C31H36BrN3O4S/c1-3-4-18-34(23-28-11-8-19-33(28)22-25-14-16-27(32)17-15-25)31(36)24-35(20-21-39-2)40(37,38)30-13-7-10-26-9-5-6-12-29(26)30/h5-17,19H,3-4,18,20-24H2,1-2H3
InChIKeyYPVWDLBNUBXNAC-UHFFFAOYSA-N
XLogP5.92
TPSA71.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.62
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-3-chloro-N-(2-methoxyethyl)-2,2-dimethylpropanamide
CID 4559951
ethyl 4-[[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-(2-methoxyethyl)amino]-4-oxobutanoate
CID 3509351
N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[(2-methoxyacetyl)-pentylamino]acetamide
CID 3953414
N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[(2,6-dimethylphenyl)carbamoyl-(2-methoxyethyl)amino]acetamide
CID 3601595
N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-N-propylpentanamide
CID 4043236
N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[[2-(4-chlorophenoxy)acetyl]-(2-methoxyethyl)amino]acetamide
CID 3906128
N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-N-propylhexanamide
CID 4530699
N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-N-(3-methoxypropyl)cyclohexanecarboxamide
CID 3348912
N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[(3-ethylphenyl)carbamoyl-(3-methoxypropyl)amino]acetamide
CID 5115521
N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[(2-phenoxyacetyl)-propylamino]acetamide
CID 3366823
N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-methoxybenzamide
CID 5110037
2-[acetyl(butan-2-yl)amino]-N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butylacetamide
CID 3899489

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[2-methoxyethyl(naphthalen-1-ylsulfonyl)amino]acetamide?
The IUPAC name of N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[2-methoxyethyl(naphthalen-1-ylsulfonyl)amino]acetamide (CID 3967967) is N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[2-methoxyethyl(naphthalen-1-ylsulfonyl)amino]acetamide.
What is the SMILES notation for N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[2-methoxyethyl(naphthalen-1-ylsulfonyl)amino]acetamide?
The canonical SMILES for N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[2-methoxyethyl(naphthalen-1-ylsulfonyl)amino]acetamide is CCCCN(Cc1cccn1Cc1ccc(Br)cc1)C(=O)CN(CCOC)S(=O)(=O)c1cccc2ccccc12.
What is the InChIKey of N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[2-methoxyethyl(naphthalen-1-ylsulfonyl)amino]acetamide?
The InChIKey is YPVWDLBNUBXNAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36BrN3O4S/c1-3-4-18-34(23-28-11-8-19-33(28)22-25-14-16-27(32)17-15-25)31(36)24-35(20-21-39-2)40(37,38)30-13-7-10-26-9-5-6-12-29(26)30/h5-17,19H,3-4,18,20-24H2,1-2H3.
What are the key properties of N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[2-methoxyethyl(naphthalen-1-ylsulfonyl)amino]acetamide?
N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[2-methoxyethyl(naphthalen-1-ylsulfonyl)amino]acetamide has a molecular weight of 626.62 g/mol, XLogP of 5.92, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[2-methoxyethyl(naphthalen-1-ylsulfonyl)amino]acetamide is sourced from PubChem (CID 3967967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).