4-[5-(cyclopropanecarbonylamino)-2-methylphenyl]-N-[3-methoxy-4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]benzamide

C31H36N4O5S — CID 90785697

IUPAC4-[5-(cyclopropanecarbonylamino)-2-methylphenyl]-N-[3-methoxy-4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]benzamide
SMILESCOc1cc(NC(=O)c2ccc(-c3cc(NC(=O)C4CC4)ccc3C)cc2)ccc1CN1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C31H36N4O5S/c1-21-4-12-26(32-30(36)24-9-10-24)18-28(21)22-5-7-23(8-6-22)31(37)33-27-13-11-25(29(19-27)40-2)20-34-14-16-35(17-15-34)41(3,38)39/h4-8,11-13,18-19,24H,9-10,14-17,20H2,1-3H3,(H,32,36)(H,33,37)
InChIKeyZHVKYILOJVITAL-UHFFFAOYSA-N
MW576.72 g/mol
LogP4.35
Rot. Bonds9

About 4-[5-(cyclopropanecarbonylamino)-2-methylphenyl]-N-[3-methoxy-4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]benzamide

4-[5-(cyclopropanecarbonylamino)-2-methylphenyl]-N-[3-methoxy-4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]benzamide (PubChem CID 90785697) has the molecular formula C31H36N4O5S and a molecular weight of 576.72 g/mol. Its IUPAC name is 4-[5-(cyclopropanecarbonylamino)-2-methylphenyl]-N-[3-methoxy-4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]benzamide.

Molecular Properties

Compound Name4-[5-(cyclopropanecarbonylamino)-2-methylphenyl]-N-[3-methoxy-4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]benzamide
PubChem CID90785697
Molecular FormulaC31H36N4O5S
Molecular Weight576.72 g/mol
Exact Mass576.24
IUPAC Name4-[5-(cyclopropanecarbonylamino)-2-methylphenyl]-N-[3-methoxy-4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]benzamide
SMILESCOc1cc(NC(=O)c2ccc(-c3cc(NC(=O)C4CC4)ccc3C)cc2)ccc1CN1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C31H36N4O5S/c1-21-4-12-26(32-30(36)24-9-10-24)18-28(21)22-5-7-23(8-6-22)31(37)33-27-13-11-25(29(19-27)40-2)20-34-14-16-35(17-15-34)41(3,38)39/h4-8,11-13,18-19,24H,9-10,14-17,20H2,1-3H3,(H,32,36)(H,33,37)
InChIKeyZHVKYILOJVITAL-UHFFFAOYSA-N
XLogP4.35
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.72
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[5-(cyclopropanecarbonylamino)-2-methylphenyl]-N-[3-methoxy-4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]benzamide with MolForge

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Related Compounds

4-[5-(cyclopropanecarbonylamino)-2-methylphenyl]benzoic acid;[4-[[4-(trifluoromethylsulfonyl)piperazin-1-yl]methyl]phenyl]azanide
CID 159371933
N-(3-chloro-4-methoxyphenyl)-4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide
CID 43922033
4-[5-(cyclopropanecarbonylamino)-2-(trifluoromethoxy)phenyl]-N-[4-[(4-propylsulfonylpiperazin-1-yl)methyl]phenyl]benzamide
CID 57339445
[4-(piperidin-1-ylmethyl)phenyl] 4-[5-(cyclopropanecarbonylamino)-2-methylphenyl]benzoate
CID 91180812
4-(2-chlorophenyl)-N-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]benzamide
CID 141171867
4-[2-(cyclopropanecarbonylamino)-[1,3]thiazolo[4,5-b]pyrazin-6-yl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-methylphenyl]benzamide
CID 88994586
N-(4-chlorophenyl)-4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide
CID 43919467
4-[2-chloro-5-(cyclohexanecarbonylamino)phenyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide
CID 67371224
N-(3,4-dimethylphenyl)-1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
CID 38148372
N-(3-methylphenyl)-4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide
CID 43919041
4-(cyclopropanecarbonylamino)-N-(4-methyl-3-sulfamoylphenyl)benzamide
CID 46809533
3-[2-[6-(cyclopropanecarbonylamino)-5-methoxy-3-pyridinyl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 164571198

Frequently Asked Questions

What is the IUPAC name of 4-[5-(cyclopropanecarbonylamino)-2-methylphenyl]-N-[3-methoxy-4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]benzamide?
The IUPAC name of 4-[5-(cyclopropanecarbonylamino)-2-methylphenyl]-N-[3-methoxy-4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]benzamide (CID 90785697) is 4-[5-(cyclopropanecarbonylamino)-2-methylphenyl]-N-[3-methoxy-4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]benzamide.
What is the SMILES notation for 4-[5-(cyclopropanecarbonylamino)-2-methylphenyl]-N-[3-methoxy-4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]benzamide?
The canonical SMILES for 4-[5-(cyclopropanecarbonylamino)-2-methylphenyl]-N-[3-methoxy-4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]benzamide is COc1cc(NC(=O)c2ccc(-c3cc(NC(=O)C4CC4)ccc3C)cc2)ccc1CN1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of 4-[5-(cyclopropanecarbonylamino)-2-methylphenyl]-N-[3-methoxy-4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]benzamide?
The InChIKey is ZHVKYILOJVITAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O5S/c1-21-4-12-26(32-30(36)24-9-10-24)18-28(21)22-5-7-23(8-6-22)31(37)33-27-13-11-25(29(19-27)40-2)20-34-14-16-35(17-15-34)41(3,38)39/h4-8,11-13,18-19,24H,9-10,14-17,20H2,1-3H3,(H,32,36)(H,33,37).
What are the key properties of 4-[5-(cyclopropanecarbonylamino)-2-methylphenyl]-N-[3-methoxy-4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]benzamide?
4-[5-(cyclopropanecarbonylamino)-2-methylphenyl]-N-[3-methoxy-4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]benzamide has a molecular weight of 576.72 g/mol, XLogP of 4.35, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(cyclopropanecarbonylamino)-2-methylphenyl]-N-[3-methoxy-4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]benzamide is sourced from PubChem (CID 90785697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).