2-amino-N-[4-[[5-(4-benzylpiperazin-1-yl)sulfonylnaphthalen-1-yl]sulfonylamino]phenyl]-3-chloro-2-methylpropanamide

C31H34ClN5O5S2 — CID 142026367

IUPAC2-amino-N-[4-[[5-(4-benzylpiperazin-1-yl)sulfonylnaphthalen-1-yl]sulfonylamino]phenyl]-3-chloro-2-methylpropanamide
SMILESCC(N)(CCl)C(=O)Nc1ccc(NS(=O)(=O)c2cccc3c(S(=O)(=O)N4CCN(Cc5ccccc5)CC4)cccc23)cc1
InChIInChI=1S/C31H34ClN5O5S2/c1-31(33,22-32)30(38)34-24-13-15-25(16-14-24)35-43(39,40)28-11-5-10-27-26(28)9-6-12-29(27)44(41,42)37-19-17-36(18-20-37)21-23-7-3-2-4-8-23/h2-16,35H,17-22,33H2,1H3,(H,34,38)
InChIKeyWSNDYIXIHNRLOH-UHFFFAOYSA-N
MW656.23 g/mol
LogP4.04
Rot. Bonds10

About 2-amino-N-[4-[[5-(4-benzylpiperazin-1-yl)sulfonylnaphthalen-1-yl]sulfonylamino]phenyl]-3-chloro-2-methylpropanamide

2-amino-N-[4-[[5-(4-benzylpiperazin-1-yl)sulfonylnaphthalen-1-yl]sulfonylamino]phenyl]-3-chloro-2-methylpropanamide (PubChem CID 142026367) has the molecular formula C31H34ClN5O5S2 and a molecular weight of 656.23 g/mol. Its IUPAC name is 2-amino-N-[4-[[5-(4-benzylpiperazin-1-yl)sulfonylnaphthalen-1-yl]sulfonylamino]phenyl]-3-chloro-2-methylpropanamide.

Molecular Properties

Compound Name2-amino-N-[4-[[5-(4-benzylpiperazin-1-yl)sulfonylnaphthalen-1-yl]sulfonylamino]phenyl]-3-chloro-2-methylpropanamide
PubChem CID142026367
Molecular FormulaC31H34ClN5O5S2
Molecular Weight656.23 g/mol
Exact Mass655.17
IUPAC Name2-amino-N-[4-[[5-(4-benzylpiperazin-1-yl)sulfonylnaphthalen-1-yl]sulfonylamino]phenyl]-3-chloro-2-methylpropanamide
SMILESCC(N)(CCl)C(=O)Nc1ccc(NS(=O)(=O)c2cccc3c(S(=O)(=O)N4CCN(Cc5ccccc5)CC4)cccc23)cc1
InChIInChI=1S/C31H34ClN5O5S2/c1-31(33,22-32)30(38)34-24-13-15-25(16-14-24)35-43(39,40)28-11-5-10-27-26(28)9-6-12-29(27)44(41,42)37-19-17-36(18-20-37)21-23-7-3-2-4-8-23/h2-16,35H,17-22,33H2,1H3,(H,34,38)
InChIKeyWSNDYIXIHNRLOH-UHFFFAOYSA-N
XLogP4.04
TPSA141.91 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500656.23
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

5-[[4-[(3-chloro-2,2-dimethylpropanoyl)amino]phenyl]sulfamoyl]naphthalene-1-carboxylic acid
CID 11155424
N-[4-[[5-(4-ethylpiperazin-1-yl)naphthalen-1-yl]sulfonylamino]phenyl]-3-hydroxy-2,2-dimethylpropanamide
CID 142040366
N-[4-[[5-(dibenzylamino)naphthalen-1-yl]sulfonylamino]phenyl]-2,2-dimethylpropanamide
CID 59900306
N-[4-[(2-aminophenyl)sulfonylamino]phenyl]-3-chloro-2,2-dimethylpropanamide
CID 142036795
1-benzyl-4-(2,3-dichlorophenyl)sulfonylpiperazine;hydrochloride
CID 2729556
2-(4-benzylpiperazin-1-yl)-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)acetamide
CID 46489195
N-[2-[[4-[(3-chloro-2,2-dimethylpropanoyl)amino]phenyl]sulfamoyl]phenyl]morpholine-4-carboxamide
CID 142036869
2-(4-benzyl-1,4-diazepan-1-yl)-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)acetamide
CID 16618211
3-fluoro-N-[4-[[5-(methanesulfonamido)naphthalen-1-yl]sulfonylamino]phenyl]-2,2-dimethylpropanamide
CID 10141380
benzyl N-methyl-N-[5-[[4-(morpholin-4-ylmethyl)phenyl]sulfamoyl]naphthalen-1-yl]carbamate;5-(methylamino)-N-[4-(morpholin-4-ylmethyl)phenyl]naphthalene-1-sulfonamide
CID 167674991
2,2-dimethyl-N-[4-[[5-(2-morpholin-4-ylethylamino)naphthalen-1-yl]sulfonylamino]phenyl]propanamide
CID 142040370
N-[4-(4-benzylpiperazin-1-yl)sulfonylphenyl]-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide
CID 140701304

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[4-[[5-(4-benzylpiperazin-1-yl)sulfonylnaphthalen-1-yl]sulfonylamino]phenyl]-3-chloro-2-methylpropanamide?
The IUPAC name of 2-amino-N-[4-[[5-(4-benzylpiperazin-1-yl)sulfonylnaphthalen-1-yl]sulfonylamino]phenyl]-3-chloro-2-methylpropanamide (CID 142026367) is 2-amino-N-[4-[[5-(4-benzylpiperazin-1-yl)sulfonylnaphthalen-1-yl]sulfonylamino]phenyl]-3-chloro-2-methylpropanamide.
What is the SMILES notation for 2-amino-N-[4-[[5-(4-benzylpiperazin-1-yl)sulfonylnaphthalen-1-yl]sulfonylamino]phenyl]-3-chloro-2-methylpropanamide?
The canonical SMILES for 2-amino-N-[4-[[5-(4-benzylpiperazin-1-yl)sulfonylnaphthalen-1-yl]sulfonylamino]phenyl]-3-chloro-2-methylpropanamide is CC(N)(CCl)C(=O)Nc1ccc(NS(=O)(=O)c2cccc3c(S(=O)(=O)N4CCN(Cc5ccccc5)CC4)cccc23)cc1.
What is the InChIKey of 2-amino-N-[4-[[5-(4-benzylpiperazin-1-yl)sulfonylnaphthalen-1-yl]sulfonylamino]phenyl]-3-chloro-2-methylpropanamide?
The InChIKey is WSNDYIXIHNRLOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34ClN5O5S2/c1-31(33,22-32)30(38)34-24-13-15-25(16-14-24)35-43(39,40)28-11-5-10-27-26(28)9-6-12-29(27)44(41,42)37-19-17-36(18-20-37)21-23-7-3-2-4-8-23/h2-16,35H,17-22,33H2,1H3,(H,34,38).
What are the key properties of 2-amino-N-[4-[[5-(4-benzylpiperazin-1-yl)sulfonylnaphthalen-1-yl]sulfonylamino]phenyl]-3-chloro-2-methylpropanamide?
2-amino-N-[4-[[5-(4-benzylpiperazin-1-yl)sulfonylnaphthalen-1-yl]sulfonylamino]phenyl]-3-chloro-2-methylpropanamide has a molecular weight of 656.23 g/mol, XLogP of 4.04, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[4-[[5-(4-benzylpiperazin-1-yl)sulfonylnaphthalen-1-yl]sulfonylamino]phenyl]-3-chloro-2-methylpropanamide is sourced from PubChem (CID 142026367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).