N-(4-tert-butylphenyl)-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-4-methylbenzenesulfonamide

C29H35N3O4S — CID 53258173

IUPACN-(4-tert-butylphenyl)-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-4-methylbenzenesulfonamide
SMILESCOc1ccccc1N1CCN(C(=O)c2cc(S(=O)(=O)Nc3ccc(C(C)(C)C)cc3)ccc2C)CC1
InChIInChI=1S/C29H35N3O4S/c1-21-10-15-24(37(34,35)30-23-13-11-22(12-14-23)29(2,3)4)20-25(21)28(33)32-18-16-31(17-19-32)26-8-6-7-9-27(26)36-5/h6-15,20,30H,16-19H2,1-5H3
InChIKeyXGKPXFUXKSHVFO-UHFFFAOYSA-N
MW521.68 g/mol
LogP5.06
Rot. Bonds6

About N-(4-tert-butylphenyl)-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-4-methylbenzenesulfonamide

N-(4-tert-butylphenyl)-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-4-methylbenzenesulfonamide (PubChem CID 53258173) has the molecular formula C29H35N3O4S and a molecular weight of 521.68 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-4-methylbenzenesulfonamide
PubChem CID53258173
Molecular FormulaC29H35N3O4S
Molecular Weight521.68 g/mol
Exact Mass521.23
IUPAC NameN-(4-tert-butylphenyl)-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-4-methylbenzenesulfonamide
SMILESCOc1ccccc1N1CCN(C(=O)c2cc(S(=O)(=O)Nc3ccc(C(C)(C)C)cc3)ccc2C)CC1
InChIInChI=1S/C29H35N3O4S/c1-21-10-15-24(37(34,35)30-23-13-11-22(12-14-23)29(2,3)4)20-25(21)28(33)32-18-16-31(17-19-32)26-8-6-7-9-27(26)36-5/h6-15,20,30H,16-19H2,1-5H3
InChIKeyXGKPXFUXKSHVFO-UHFFFAOYSA-N
XLogP5.06
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.68
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-ethoxyphenyl)-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-4-methylbenzenesulfonamide
CID 66580313
N-[4-[2-(dimethylamino)ethyl]phenyl]-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-4-methylbenzenesulfonamide
CID 66580425
N-(4-tert-butylphenyl)-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]benzenesulfonamide
CID 53257717
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-[[3-[4-[3-[(4-tert-butylphenyl)sulfamoyl]benzoyl]piperazin-1-yl]-2-methoxyphenyl]methyl]-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-N-phenylbenzenesulfonamide
CID 123385933
4-methyl-3-[4-(2-methylphenyl)piperazine-1-carbonyl]-N-phenylbenzenesulfonamide
CID 71249741
N-(4-fluorophenyl)-4-methyl-3-[4-(2-nitrophenyl)piperazine-1-carbonyl]benzenesulfonamide
CID 26556430
3-(4-acetylpiperazine-1-carbonyl)-N-(4-methoxyphenyl)-4-methylbenzenesulfonamide
CID 55347584
N-[4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 71467536
3-[4-(2-hydroxybenzoyl)piperazine-1-carbonyl]-4-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 55645981
3-(4-acetylpiperazine-1-carbonyl)-4-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 42992454

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-(4-tert-butylphenyl)-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-4-methylbenzenesulfonamide (CID 53258173) is N-(4-tert-butylphenyl)-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-(4-tert-butylphenyl)-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-(4-tert-butylphenyl)-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-4-methylbenzenesulfonamide is COc1ccccc1N1CCN(C(=O)c2cc(S(=O)(=O)Nc3ccc(C(C)(C)C)cc3)ccc2C)CC1.
What is the InChIKey of N-(4-tert-butylphenyl)-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-4-methylbenzenesulfonamide?
The InChIKey is XGKPXFUXKSHVFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O4S/c1-21-10-15-24(37(34,35)30-23-13-11-22(12-14-23)29(2,3)4)20-25(21)28(33)32-18-16-31(17-19-32)26-8-6-7-9-27(26)36-5/h6-15,20,30H,16-19H2,1-5H3.
What are the key properties of N-(4-tert-butylphenyl)-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-4-methylbenzenesulfonamide?
N-(4-tert-butylphenyl)-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-4-methylbenzenesulfonamide has a molecular weight of 521.68 g/mol, XLogP of 5.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 53258173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).