N-[[2-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-4-propylbenzenesulfonamide

C22H31N3O2S — CID 47029544

IUPACN-[[2-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-4-propylbenzenesulfonamide
SMILESCCCc1ccc(S(=O)(=O)NCc2ccccc2CN2CCN(C)CC2)cc1
InChIInChI=1S/C22H31N3O2S/c1-3-6-19-9-11-22(12-10-19)28(26,27)23-17-20-7-4-5-8-21(20)18-25-15-13-24(2)14-16-25/h4-5,7-12,23H,3,6,13-18H2,1-2H3
InChIKeyBDHXDYRDSGOROK-UHFFFAOYSA-N
MW401.58 g/mol
LogP2.87
Rot. Bonds8

About N-[[2-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-4-propylbenzenesulfonamide

N-[[2-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-4-propylbenzenesulfonamide (PubChem CID 47029544) has the molecular formula C22H31N3O2S and a molecular weight of 401.58 g/mol. Its IUPAC name is N-[[2-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-4-propylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[2-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-4-propylbenzenesulfonamide
PubChem CID47029544
Molecular FormulaC22H31N3O2S
Molecular Weight401.58 g/mol
Exact Mass401.21
IUPAC NameN-[[2-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-4-propylbenzenesulfonamide
SMILESCCCc1ccc(S(=O)(=O)NCc2ccccc2CN2CCN(C)CC2)cc1
InChIInChI=1S/C22H31N3O2S/c1-3-6-19-9-11-22(12-10-19)28(26,27)23-17-20-7-4-5-8-21(20)18-25-15-13-24(2)14-16-25/h4-5,7-12,23H,3,6,13-18H2,1-2H3
InChIKeyBDHXDYRDSGOROK-UHFFFAOYSA-N
XLogP2.87
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.58
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2-bromophenyl)methyl]-4-propylbenzenesulfonamide
CID 3772752
4-propyl-N-[[2-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
CID 3792229
4-bromo-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzenesulfonamide
CID 38258362
4-methylsulfonyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]benzenesulfonamide
CID 31534702
N-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-4-propylbenzenesulfonamide
CID 47812603
N-[2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]-4-propylbenzenesulfonamide
CID 16932932
N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]naphthalene-2-sulfonamide
CID 26542141
4-propyl-N-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]methyl]benzenesulfonamide
CID 16888102
4-(bromomethyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 65481400
N-benzyl-4-(piperidin-1-ylmethyl)benzenesulfonamide
CID 71050440
3-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]propanal
CID 117368540
N-[(4-benzylmorpholin-2-yl)methyl]-4-propylbenzenesulfonamide
CID 18144537

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-4-propylbenzenesulfonamide?
The IUPAC name of N-[[2-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-4-propylbenzenesulfonamide (CID 47029544) is N-[[2-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-4-propylbenzenesulfonamide.
What is the SMILES notation for N-[[2-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-4-propylbenzenesulfonamide?
The canonical SMILES for N-[[2-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-4-propylbenzenesulfonamide is CCCc1ccc(S(=O)(=O)NCc2ccccc2CN2CCN(C)CC2)cc1.
What is the InChIKey of N-[[2-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-4-propylbenzenesulfonamide?
The InChIKey is BDHXDYRDSGOROK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O2S/c1-3-6-19-9-11-22(12-10-19)28(26,27)23-17-20-7-4-5-8-21(20)18-25-15-13-24(2)14-16-25/h4-5,7-12,23H,3,6,13-18H2,1-2H3.
What are the key properties of N-[[2-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-4-propylbenzenesulfonamide?
N-[[2-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-4-propylbenzenesulfonamide has a molecular weight of 401.58 g/mol, XLogP of 2.87, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-4-propylbenzenesulfonamide is sourced from PubChem (CID 47029544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).