N-[4-[2-(dimethylamino)ethyl]phenyl]-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-4-methylbenzenesulfonamide

C29H36N4O4S — CID 66580425

IUPACN-[4-[2-(dimethylamino)ethyl]phenyl]-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-4-methylbenzenesulfonamide
SMILESCOc1ccccc1N1CCN(C(=O)c2cc(S(=O)(=O)Nc3ccc(CCN(C)C)cc3)ccc2C)CC1
InChIInChI=1S/C29H36N4O4S/c1-22-9-14-25(38(35,36)30-24-12-10-23(11-13-24)15-16-31(2)3)21-26(22)29(34)33-19-17-32(18-20-33)27-7-5-6-8-28(27)37-4/h5-14,21,30H,15-20H2,1-4H3
InChIKeyGFMXBJOBUKRJJF-UHFFFAOYSA-N
MW536.70 g/mol
LogP3.87
Rot. Bonds9

About N-[4-[2-(dimethylamino)ethyl]phenyl]-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-4-methylbenzenesulfonamide

N-[4-[2-(dimethylamino)ethyl]phenyl]-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-4-methylbenzenesulfonamide (PubChem CID 66580425) has the molecular formula C29H36N4O4S and a molecular weight of 536.70 g/mol. Its IUPAC name is N-[4-[2-(dimethylamino)ethyl]phenyl]-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[2-(dimethylamino)ethyl]phenyl]-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-4-methylbenzenesulfonamide
PubChem CID66580425
Molecular FormulaC29H36N4O4S
Molecular Weight536.70 g/mol
Exact Mass536.25
IUPAC NameN-[4-[2-(dimethylamino)ethyl]phenyl]-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-4-methylbenzenesulfonamide
SMILESCOc1ccccc1N1CCN(C(=O)c2cc(S(=O)(=O)Nc3ccc(CCN(C)C)cc3)ccc2C)CC1
InChIInChI=1S/C29H36N4O4S/c1-22-9-14-25(38(35,36)30-24-12-10-23(11-13-24)15-16-31(2)3)21-26(22)29(34)33-19-17-32(18-20-33)27-7-5-6-8-28(27)37-4/h5-14,21,30H,15-20H2,1-4H3
InChIKeyGFMXBJOBUKRJJF-UHFFFAOYSA-N
XLogP3.87
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.70
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-tert-butylphenyl)-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-4-methylbenzenesulfonamide
CID 53258173
N-(4-ethoxyphenyl)-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-4-methylbenzenesulfonamide
CID 66580313
ethyl 2-[4-[[3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-4-methylphenyl]sulfonylamino]phenoxy]propanoate
CID 53257397
N-cyclopropyl-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-4-methylbenzenesulfonamide
CID 35131778
4-methyl-3-[4-(2-methylphenyl)piperazine-1-carbonyl]-N-phenylbenzenesulfonamide
CID 71249741
N-(4-butylphenyl)-4-methyl-3-(4-phenylpiperazine-1-carbonyl)benzenesulfonamide
CID 53257718
N-(4-fluorophenyl)-4-methyl-3-[4-(2-nitrophenyl)piperazine-1-carbonyl]benzenesulfonamide
CID 26556430
N-(4-butylphenyl)-6-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-5-methylpyridine-2-sulfonamide
CID 70142501
N-[4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 71467536
3-(4-acetylpiperazine-1-carbonyl)-N-(4-methoxyphenyl)-4-methylbenzenesulfonamide
CID 55347584
N-(4-butylphenyl)-4-methyl-3-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]benzenesulfonamide
CID 53258539
N-(4-tert-butylphenyl)-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]benzenesulfonamide
CID 53257717

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(dimethylamino)ethyl]phenyl]-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[4-[2-(dimethylamino)ethyl]phenyl]-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-4-methylbenzenesulfonamide (CID 66580425) is N-[4-[2-(dimethylamino)ethyl]phenyl]-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[4-[2-(dimethylamino)ethyl]phenyl]-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[4-[2-(dimethylamino)ethyl]phenyl]-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-4-methylbenzenesulfonamide is COc1ccccc1N1CCN(C(=O)c2cc(S(=O)(=O)Nc3ccc(CCN(C)C)cc3)ccc2C)CC1.
What is the InChIKey of N-[4-[2-(dimethylamino)ethyl]phenyl]-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-4-methylbenzenesulfonamide?
The InChIKey is GFMXBJOBUKRJJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O4S/c1-22-9-14-25(38(35,36)30-24-12-10-23(11-13-24)15-16-31(2)3)21-26(22)29(34)33-19-17-32(18-20-33)27-7-5-6-8-28(27)37-4/h5-14,21,30H,15-20H2,1-4H3.
What are the key properties of N-[4-[2-(dimethylamino)ethyl]phenyl]-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-4-methylbenzenesulfonamide?
N-[4-[2-(dimethylamino)ethyl]phenyl]-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-4-methylbenzenesulfonamide has a molecular weight of 536.70 g/mol, XLogP of 3.87, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(dimethylamino)ethyl]phenyl]-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 66580425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).