N-[4-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]-3,4-dimethoxy-N-methylbenzenesulfonamide

C26H28FN3O5S — CID 2972000

IUPACN-[4-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]-3,4-dimethoxy-N-methylbenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N3CCN(c4ccccc4F)CC3)cc2)cc1OC
InChIInChI=1S/C26H28FN3O5S/c1-28(36(32,33)21-12-13-24(34-2)25(18-21)35-3)20-10-8-19(9-11-20)26(31)30-16-14-29(15-17-30)23-7-5-4-6-22(23)27/h4-13,18H,14-17H2,1-3H3
InChIKeyMWVRMEJCWNCSPV-UHFFFAOYSA-N
MW513.59 g/mol
LogP3.63
Rot. Bonds7

About N-[4-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]-3,4-dimethoxy-N-methylbenzenesulfonamide

N-[4-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]-3,4-dimethoxy-N-methylbenzenesulfonamide (PubChem CID 2972000) has the molecular formula C26H28FN3O5S and a molecular weight of 513.59 g/mol. Its IUPAC name is N-[4-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]-3,4-dimethoxy-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]-3,4-dimethoxy-N-methylbenzenesulfonamide
PubChem CID2972000
Molecular FormulaC26H28FN3O5S
Molecular Weight513.59 g/mol
Exact Mass513.17
IUPAC NameN-[4-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]-3,4-dimethoxy-N-methylbenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N3CCN(c4ccccc4F)CC3)cc2)cc1OC
InChIInChI=1S/C26H28FN3O5S/c1-28(36(32,33)21-12-13-24(34-2)25(18-21)35-3)20-10-8-19(9-11-20)26(31)30-16-14-29(15-17-30)23-7-5-4-6-22(23)27/h4-13,18H,14-17H2,1-3H3
InChIKeyMWVRMEJCWNCSPV-UHFFFAOYSA-N
XLogP3.63
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.59
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3,4-dimethoxy-N-[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]-N-methylbenzenesulfonamide
CID 126410630
3,4-dimethoxy-N-methyl-N-[4-(morpholine-4-carbonyl)phenyl]benzenesulfonamide
CID 1289307
3-[4-(2-fluorobenzoyl)piperazin-1-yl]-4-methoxy-N-(4-methoxyphenyl)-N-methylbenzenesulfonamide
CID 46088157
3-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-4-methoxy-N-(4-methoxyphenyl)-N-methylbenzenesulfonamide
CID 46088159
N-(4-methoxyphenyl)-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-N-methylbenzenesulfonamide
CID 2597934
N-(3-chloro-4-fluorophenyl)-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dimethoxybenzenesulfonamide
CID 43899667
3-[4-(2-fluorophenyl)piperazine-1-carbonyl]-N,N-dimethylbenzenesulfonamide
CID 26590767
N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dimethoxy-N-(2-phenylethyl)benzenesulfonamide
CID 124537996
(3,4-dimethoxyphenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanethione
CID 3706873
N-ethyl-4-[4-(2-fluorophenyl)piperazine-1-carbonyl]-N-phenylbenzenesulfonamide
CID 2471505
4-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]benzamide
CID 1022029
N-[4-[4-[4-[benzenesulfonyl(methyl)amino]benzoyl]piperazine-1-carbonyl]phenyl]-N-methylbenzenesulfonamide
CID 3119066

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]-3,4-dimethoxy-N-methylbenzenesulfonamide?
The IUPAC name of N-[4-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]-3,4-dimethoxy-N-methylbenzenesulfonamide (CID 2972000) is N-[4-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]-3,4-dimethoxy-N-methylbenzenesulfonamide.
What is the SMILES notation for N-[4-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]-3,4-dimethoxy-N-methylbenzenesulfonamide?
The canonical SMILES for N-[4-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]-3,4-dimethoxy-N-methylbenzenesulfonamide is COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N3CCN(c4ccccc4F)CC3)cc2)cc1OC.
What is the InChIKey of N-[4-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]-3,4-dimethoxy-N-methylbenzenesulfonamide?
The InChIKey is MWVRMEJCWNCSPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN3O5S/c1-28(36(32,33)21-12-13-24(34-2)25(18-21)35-3)20-10-8-19(9-11-20)26(31)30-16-14-29(15-17-30)23-7-5-4-6-22(23)27/h4-13,18H,14-17H2,1-3H3.
What are the key properties of N-[4-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]-3,4-dimethoxy-N-methylbenzenesulfonamide?
N-[4-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]-3,4-dimethoxy-N-methylbenzenesulfonamide has a molecular weight of 513.59 g/mol, XLogP of 3.63, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]-3,4-dimethoxy-N-methylbenzenesulfonamide is sourced from PubChem (CID 2972000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).