N-[(1R)-1-(4-methoxyphenyl)propyl]-4-[(4-methylpiperazin-1-yl)sulfonylmethyl]benzamide

C23H31N3O4S — CID 99969618

IUPACN-[(1R)-1-(4-methoxyphenyl)propyl]-4-[(4-methylpiperazin-1-yl)sulfonylmethyl]benzamide
SMILESCC[C@@H](NC(=O)c1ccc(CS(=O)(=O)N2CCN(C)CC2)cc1)c1ccc(OC)cc1
InChIInChI=1S/C23H31N3O4S/c1-4-22(19-9-11-21(30-3)12-10-19)24-23(27)20-7-5-18(6-8-20)17-31(28,29)26-15-13-25(2)14-16-26/h5-12,22H,4,13-17H2,1-3H3,(H,24,27)/t22-/m1/s1
InChIKeyKQHDPTZXCWELQM-JOCHJYFZSA-N
MW445.59 g/mol
LogP2.65
Rot. Bonds8

About N-[(1R)-1-(4-methoxyphenyl)propyl]-4-[(4-methylpiperazin-1-yl)sulfonylmethyl]benzamide

N-[(1R)-1-(4-methoxyphenyl)propyl]-4-[(4-methylpiperazin-1-yl)sulfonylmethyl]benzamide (PubChem CID 99969618) has the molecular formula C23H31N3O4S and a molecular weight of 445.59 g/mol. Its IUPAC name is N-[(1R)-1-(4-methoxyphenyl)propyl]-4-[(4-methylpiperazin-1-yl)sulfonylmethyl]benzamide.

Molecular Properties

Compound NameN-[(1R)-1-(4-methoxyphenyl)propyl]-4-[(4-methylpiperazin-1-yl)sulfonylmethyl]benzamide
PubChem CID99969618
Molecular FormulaC23H31N3O4S
Molecular Weight445.59 g/mol
Exact Mass445.20
IUPAC NameN-[(1R)-1-(4-methoxyphenyl)propyl]-4-[(4-methylpiperazin-1-yl)sulfonylmethyl]benzamide
SMILESCC[C@@H](NC(=O)c1ccc(CS(=O)(=O)N2CCN(C)CC2)cc1)c1ccc(OC)cc1
InChIInChI=1S/C23H31N3O4S/c1-4-22(19-9-11-21(30-3)12-10-19)24-23(27)20-7-5-18(6-8-20)17-31(28,29)26-15-13-25(2)14-16-26/h5-12,22H,4,13-17H2,1-3H3,(H,24,27)/t22-/m1/s1
InChIKeyKQHDPTZXCWELQM-JOCHJYFZSA-N
XLogP2.65
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.59
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]-4-(morpholin-4-ylsulfonylmethyl)benzamide
CID 94019166
4-methoxy-N-[1-(4-methoxyphenyl)propyl]benzamide
CID 43904504
N-[1-(4-methoxyphenyl)ethyl]-4-(piperidin-1-ylsulfonylmethyl)benzamide
CID 43909251
N-[(1R)-1-(4-methoxyphenyl)ethyl]-4-(piperidin-1-ylsulfonylmethyl)benzamide
CID 93487370
N-[(1S)-1-phenylpropyl]-4-(piperidin-1-ylsulfonylmethyl)benzamide
CID 28569285
N-(1-phenylpropyl)-4-(piperidin-1-ylsulfonylmethyl)benzamide
CID 43875835
N-[1-(4-methoxyphenyl)propyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 78625788
N-[(2R)-1-methoxypropan-2-yl]-4-[(4-methylpiperazin-1-yl)sulfonylmethyl]benzamide
CID 95396866
N-[(2S)-1-methoxypropan-2-yl]-4-[(4-methylpiperazin-1-yl)sulfonylmethyl]benzamide
CID 95396865
N-[(1R)-1-(4-methylphenyl)ethyl]-4-[(4-methylpiperazin-1-yl)sulfonylmethyl]benzamide
CID 99969605
N-[1-(4-methylphenyl)ethyl]-4-[(4-methylpiperazin-1-yl)sulfonylmethyl]benzamide
CID 132664899
N-[(1S)-1-(4-methoxyphenyl)propyl]-4-(morpholin-4-ylmethyl)benzamide
CID 28579988

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(4-methoxyphenyl)propyl]-4-[(4-methylpiperazin-1-yl)sulfonylmethyl]benzamide?
The IUPAC name of N-[(1R)-1-(4-methoxyphenyl)propyl]-4-[(4-methylpiperazin-1-yl)sulfonylmethyl]benzamide (CID 99969618) is N-[(1R)-1-(4-methoxyphenyl)propyl]-4-[(4-methylpiperazin-1-yl)sulfonylmethyl]benzamide.
What is the SMILES notation for N-[(1R)-1-(4-methoxyphenyl)propyl]-4-[(4-methylpiperazin-1-yl)sulfonylmethyl]benzamide?
The canonical SMILES for N-[(1R)-1-(4-methoxyphenyl)propyl]-4-[(4-methylpiperazin-1-yl)sulfonylmethyl]benzamide is CC[C@@H](NC(=O)c1ccc(CS(=O)(=O)N2CCN(C)CC2)cc1)c1ccc(OC)cc1.
What is the InChIKey of N-[(1R)-1-(4-methoxyphenyl)propyl]-4-[(4-methylpiperazin-1-yl)sulfonylmethyl]benzamide?
The InChIKey is KQHDPTZXCWELQM-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H31N3O4S/c1-4-22(19-9-11-21(30-3)12-10-19)24-23(27)20-7-5-18(6-8-20)17-31(28,29)26-15-13-25(2)14-16-26/h5-12,22H,4,13-17H2,1-3H3,(H,24,27)/t22-/m1/s1.
What are the key properties of N-[(1R)-1-(4-methoxyphenyl)propyl]-4-[(4-methylpiperazin-1-yl)sulfonylmethyl]benzamide?
N-[(1R)-1-(4-methoxyphenyl)propyl]-4-[(4-methylpiperazin-1-yl)sulfonylmethyl]benzamide has a molecular weight of 445.59 g/mol, XLogP of 2.65, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(4-methoxyphenyl)propyl]-4-[(4-methylpiperazin-1-yl)sulfonylmethyl]benzamide is sourced from PubChem (CID 99969618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).