N-[2-[4-chloro-3-[1-(dimethylamino)-3-phenylpropan-2-yl]phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide

C23H29ClN4O3S — CID 56836830

IUPACN-[2-[4-chloro-3-[1-(dimethylamino)-3-phenylpropan-2-yl]phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide
SMILESCN(C)CC(Cc1ccccc1)c1cc(OCCNS(=O)(=O)c2cnn(C)c2)ccc1Cl
InChIInChI=1S/C23H29ClN4O3S/c1-27(2)16-19(13-18-7-5-4-6-8-18)22-14-20(9-10-23(22)24)31-12-11-26-32(29,30)21-15-25-28(3)17-21/h4-10,14-15,17,19,26H,11-13,16H2,1-3H3
InChIKeyXAOTZCGJNCMQTI-UHFFFAOYSA-N
MW477.03 g/mol
LogP3.32
Rot. Bonds11

About N-[2-[4-chloro-3-[1-(dimethylamino)-3-phenylpropan-2-yl]phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide

N-[2-[4-chloro-3-[1-(dimethylamino)-3-phenylpropan-2-yl]phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide (PubChem CID 56836830) has the molecular formula C23H29ClN4O3S and a molecular weight of 477.03 g/mol. Its IUPAC name is N-[2-[4-chloro-3-[1-(dimethylamino)-3-phenylpropan-2-yl]phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[2-[4-chloro-3-[1-(dimethylamino)-3-phenylpropan-2-yl]phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide
PubChem CID56836830
Molecular FormulaC23H29ClN4O3S
Molecular Weight477.03 g/mol
Exact Mass476.16
IUPAC NameN-[2-[4-chloro-3-[1-(dimethylamino)-3-phenylpropan-2-yl]phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide
SMILESCN(C)CC(Cc1ccccc1)c1cc(OCCNS(=O)(=O)c2cnn(C)c2)ccc1Cl
InChIInChI=1S/C23H29ClN4O3S/c1-27(2)16-19(13-18-7-5-4-6-8-18)22-14-20(9-10-23(22)24)31-12-11-26-32(29,30)21-15-25-28(3)17-21/h4-10,14-15,17,19,26H,11-13,16H2,1-3H3
InChIKeyXAOTZCGJNCMQTI-UHFFFAOYSA-N
XLogP3.32
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.03
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[[(7S,8R)-7-amino-8-[(3,4-dichlorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-methylpyrazole-4-sulfonamide
CID 145959448
N-[2-[5-(1-amino-3-phenylpropan-2-yl)-2-fluorophenoxy]ethyl]-1-methylpyrazole-4-sulfonamide
CID 56642611
N-[2-[3-(3-benzylazetidin-3-yl)phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide
CID 56835900
N-[2-[3-(3-benzylpyrrolidin-3-yl)phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide
CID 56836034
N-[2-[3-(3-benzyl-1-methylpiperidin-3-yl)phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide
CID 56836102
N-[2-[3-[1-amino-3-(3-chlorophenyl)propan-2-yl]phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide
CID 56836456
N-[2-[3-(1-amino-3-phenylpropan-2-yl)phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide
CID 56836522
N-[2-[3-[1-amino-3-(3,5-difluorophenyl)propan-2-yl]phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide
CID 56836523
N-[2-[3-[1-amino-3-(4-chlorophenyl)propan-2-yl]phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide
CID 56836524
N-[2-[3-[1-amino-3-[3-(trifluoromethyl)phenyl]propan-2-yl]phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide
CID 56836591
N-[2-[3-[1-(dimethylamino)-3-phenylpropan-2-yl]phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide
CID 56836748
N-[2-[3-[1-(dimethylamino)-3-[3-(trifluoromethyl)phenyl]propan-2-yl]phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide
CID 56836828

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-chloro-3-[1-(dimethylamino)-3-phenylpropan-2-yl]phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide?
The IUPAC name of N-[2-[4-chloro-3-[1-(dimethylamino)-3-phenylpropan-2-yl]phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide (CID 56836830) is N-[2-[4-chloro-3-[1-(dimethylamino)-3-phenylpropan-2-yl]phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide.
What is the SMILES notation for N-[2-[4-chloro-3-[1-(dimethylamino)-3-phenylpropan-2-yl]phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide?
The canonical SMILES for N-[2-[4-chloro-3-[1-(dimethylamino)-3-phenylpropan-2-yl]phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide is CN(C)CC(Cc1ccccc1)c1cc(OCCNS(=O)(=O)c2cnn(C)c2)ccc1Cl.
What is the InChIKey of N-[2-[4-chloro-3-[1-(dimethylamino)-3-phenylpropan-2-yl]phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide?
The InChIKey is XAOTZCGJNCMQTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN4O3S/c1-27(2)16-19(13-18-7-5-4-6-8-18)22-14-20(9-10-23(22)24)31-12-11-26-32(29,30)21-15-25-28(3)17-21/h4-10,14-15,17,19,26H,11-13,16H2,1-3H3.
What are the key properties of N-[2-[4-chloro-3-[1-(dimethylamino)-3-phenylpropan-2-yl]phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide?
N-[2-[4-chloro-3-[1-(dimethylamino)-3-phenylpropan-2-yl]phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide has a molecular weight of 477.03 g/mol, XLogP of 3.32, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-chloro-3-[1-(dimethylamino)-3-phenylpropan-2-yl]phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide is sourced from PubChem (CID 56836830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).