N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-2-[2-methoxyethyl(quinolin-8-ylsulfonyl)amino]acetamide

C32H37ClN4O4S — CID 4562624

IUPACN-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-2-[2-methoxyethyl(quinolin-8-ylsulfonyl)amino]acetamide
SMILESCOCCN(CC(=O)N(Cc1cccn1Cc1ccccc1Cl)C1CCCCC1)S(=O)(=O)c1cccc2cccnc12
InChIInChI=1S/C32H37ClN4O4S/c1-41-21-20-36(42(39,40)30-17-7-11-25-12-8-18-34-32(25)30)24-31(38)37(27-13-3-2-4-14-27)23-28-15-9-19-35(28)22-26-10-5-6-16-29(26)33/h5-12,15-19,27H,2-4,13-14,20-24H2,1H3
InChIKeyMTNASIPYCWKUFW-UHFFFAOYSA-N
MW609.19 g/mol
LogP5.74
Rot. Bonds12

About N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-2-[2-methoxyethyl(quinolin-8-ylsulfonyl)amino]acetamide

N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-2-[2-methoxyethyl(quinolin-8-ylsulfonyl)amino]acetamide (PubChem CID 4562624) has the molecular formula C32H37ClN4O4S and a molecular weight of 609.19 g/mol. Its IUPAC name is N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-2-[2-methoxyethyl(quinolin-8-ylsulfonyl)amino]acetamide.

Molecular Properties

Compound NameN-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-2-[2-methoxyethyl(quinolin-8-ylsulfonyl)amino]acetamide
PubChem CID4562624
Molecular FormulaC32H37ClN4O4S
Molecular Weight609.19 g/mol
Exact Mass608.22
IUPAC NameN-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-2-[2-methoxyethyl(quinolin-8-ylsulfonyl)amino]acetamide
SMILESCOCCN(CC(=O)N(Cc1cccn1Cc1ccccc1Cl)C1CCCCC1)S(=O)(=O)c1cccc2cccnc12
InChIInChI=1S/C32H37ClN4O4S/c1-41-21-20-36(42(39,40)30-17-7-11-25-12-8-18-34-32(25)30)24-31(38)37(27-13-3-2-4-14-27)23-28-15-9-19-35(28)22-26-10-5-6-16-29(26)33/h5-12,15-19,27H,2-4,13-14,20-24H2,1H3
InChIKeyMTNASIPYCWKUFW-UHFFFAOYSA-N
XLogP5.74
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.19
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-[3-ethoxypropyl(quinolin-8-ylsulfonyl)amino]-N-(2-methylpropyl)acetamide
CID 3625111
N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-2-[dimethylcarbamoyl(2-methoxyethyl)amino]acetamide
CID 42769465
N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-3-cyclopentyl-N-(2-methoxyethyl)propanamide
CID 3536438
N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-[(4-chlorophenyl)sulfonyl-ethylamino]-N-cyclohexylacetamide
CID 3498195
N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexylacetamide
CID 810247
N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-N-propan-2-ylcyclobutanecarboxamide
CID 1198569
N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-2-[(2-methoxyacetyl)-(2-methylpropyl)amino]acetamide
CID 4316990
2-[benzenesulfonyl(butan-2-yl)amino]-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexylacetamide
CID 4217557
N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexylhexanamide
CID 5176645
N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-2-methyl-N-propylpropanamide
CID 3951622
N-cyclopropyl-2-[(2,5-dichlorophenyl)sulfonyl-(2-methoxyethyl)amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 3969066
N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-3-cyclopentylpropanamide
CID 4010761

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-2-[2-methoxyethyl(quinolin-8-ylsulfonyl)amino]acetamide?
The IUPAC name of N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-2-[2-methoxyethyl(quinolin-8-ylsulfonyl)amino]acetamide (CID 4562624) is N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-2-[2-methoxyethyl(quinolin-8-ylsulfonyl)amino]acetamide.
What is the SMILES notation for N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-2-[2-methoxyethyl(quinolin-8-ylsulfonyl)amino]acetamide?
The canonical SMILES for N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-2-[2-methoxyethyl(quinolin-8-ylsulfonyl)amino]acetamide is COCCN(CC(=O)N(Cc1cccn1Cc1ccccc1Cl)C1CCCCC1)S(=O)(=O)c1cccc2cccnc12.
What is the InChIKey of N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-2-[2-methoxyethyl(quinolin-8-ylsulfonyl)amino]acetamide?
The InChIKey is MTNASIPYCWKUFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37ClN4O4S/c1-41-21-20-36(42(39,40)30-17-7-11-25-12-8-18-34-32(25)30)24-31(38)37(27-13-3-2-4-14-27)23-28-15-9-19-35(28)22-26-10-5-6-16-29(26)33/h5-12,15-19,27H,2-4,13-14,20-24H2,1H3.
What are the key properties of N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-2-[2-methoxyethyl(quinolin-8-ylsulfonyl)amino]acetamide?
N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-2-[2-methoxyethyl(quinolin-8-ylsulfonyl)amino]acetamide has a molecular weight of 609.19 g/mol, XLogP of 5.74, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-2-[2-methoxyethyl(quinolin-8-ylsulfonyl)amino]acetamide is sourced from PubChem (CID 4562624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).