N-[[2-[(3-chlorophenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]-3-methoxy-N-(2-morpholin-4-ylethyl)benzamide

C28H35ClN4O5S — CID 42826097

IUPACN-[[2-[(3-chlorophenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]-3-methoxy-N-(2-morpholin-4-ylethyl)benzamide
SMILESCOc1cccc(C(=O)N(CCN2CCOCC2)Cc2cnc(S(=O)(=O)Cc3cccc(Cl)c3)n2C(C)C)c1
InChIInChI=1S/C28H35ClN4O5S/c1-21(2)33-25(18-30-28(33)39(35,36)20-22-6-4-8-24(29)16-22)19-32(11-10-31-12-14-38-15-13-31)27(34)23-7-5-9-26(17-23)37-3/h4-9,16-18,21H,10-15,19-20H2,1-3H3
InChIKeyISMATBDZBHYOJZ-UHFFFAOYSA-N
MW575.13 g/mol
LogP4.07
Rot. Bonds11

About N-[[2-[(3-chlorophenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]-3-methoxy-N-(2-morpholin-4-ylethyl)benzamide

N-[[2-[(3-chlorophenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]-3-methoxy-N-(2-morpholin-4-ylethyl)benzamide (PubChem CID 42826097) has the molecular formula C28H35ClN4O5S and a molecular weight of 575.13 g/mol. Its IUPAC name is N-[[2-[(3-chlorophenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]-3-methoxy-N-(2-morpholin-4-ylethyl)benzamide.

Molecular Properties

Compound NameN-[[2-[(3-chlorophenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]-3-methoxy-N-(2-morpholin-4-ylethyl)benzamide
PubChem CID42826097
Molecular FormulaC28H35ClN4O5S
Molecular Weight575.13 g/mol
Exact Mass574.20
IUPAC NameN-[[2-[(3-chlorophenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]-3-methoxy-N-(2-morpholin-4-ylethyl)benzamide
SMILESCOc1cccc(C(=O)N(CCN2CCOCC2)Cc2cnc(S(=O)(=O)Cc3cccc(Cl)c3)n2C(C)C)c1
InChIInChI=1S/C28H35ClN4O5S/c1-21(2)33-25(18-30-28(33)39(35,36)20-22-6-4-8-24(29)16-22)19-32(11-10-31-12-14-38-15-13-31)27(34)23-7-5-9-26(17-23)37-3/h4-9,16-18,21H,10-15,19-20H2,1-3H3
InChIKeyISMATBDZBHYOJZ-UHFFFAOYSA-N
XLogP4.07
TPSA93.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.13
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

N-[[2-[(3-chlorophenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]-N-(oxolan-2-ylmethyl)-1,3-benzodioxole-5-carboxamide
CID 83272982
3-chloro-N-(cyclopropylmethyl)-N-[[2-[(3-methoxyphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]benzamide
CID 83280511
N-[[2-benzylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]-3-fluoro-N-(2-morpholin-4-ylethyl)benzamide
CID 42824354
3-chloro-N-[[2-[(4-methylphenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]-N-(2-methylpropyl)benzamide
CID 83287497
3-chloro-N-[[2-[(4-fluorophenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]-N-prop-2-enylbenzamide
CID 83280762
3-methoxy-N-(3-morpholin-4-ylpropyl)-N-(pyridin-4-ylmethyl)benzamide
CID 42701708
3-methoxy-N-[[1-[(4-methylphenyl)methyl]imidazol-2-yl]methyl]-N-(2-morpholin-4-ylethyl)benzamide
CID 42819998
N-[(2-benzylsulfonyl-3-prop-2-enylimidazol-4-yl)methyl]-N-(2-morpholin-4-ylethyl)-1,3-benzodioxole-5-carboxamide
CID 42824494
3-fluoro-N-[[2-[(3-methoxyphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 42824348
3-cyclopropyl-1-[[2-[(2-methylphenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]-1-(2-morpholin-4-ylethyl)thiourea
CID 42824541
3-methoxy-N-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-morpholin-4-ylethyl)benzamide
CID 42837369
N-[[2-[(3-chlorophenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]-1-(oxolan-2-yl)methanamine
CID 42824244

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(3-chlorophenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]-3-methoxy-N-(2-morpholin-4-ylethyl)benzamide?
The IUPAC name of N-[[2-[(3-chlorophenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]-3-methoxy-N-(2-morpholin-4-ylethyl)benzamide (CID 42826097) is N-[[2-[(3-chlorophenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]-3-methoxy-N-(2-morpholin-4-ylethyl)benzamide.
What is the SMILES notation for N-[[2-[(3-chlorophenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]-3-methoxy-N-(2-morpholin-4-ylethyl)benzamide?
The canonical SMILES for N-[[2-[(3-chlorophenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]-3-methoxy-N-(2-morpholin-4-ylethyl)benzamide is COc1cccc(C(=O)N(CCN2CCOCC2)Cc2cnc(S(=O)(=O)Cc3cccc(Cl)c3)n2C(C)C)c1.
What is the InChIKey of N-[[2-[(3-chlorophenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]-3-methoxy-N-(2-morpholin-4-ylethyl)benzamide?
The InChIKey is ISMATBDZBHYOJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35ClN4O5S/c1-21(2)33-25(18-30-28(33)39(35,36)20-22-6-4-8-24(29)16-22)19-32(11-10-31-12-14-38-15-13-31)27(34)23-7-5-9-26(17-23)37-3/h4-9,16-18,21H,10-15,19-20H2,1-3H3.
What are the key properties of N-[[2-[(3-chlorophenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]-3-methoxy-N-(2-morpholin-4-ylethyl)benzamide?
N-[[2-[(3-chlorophenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]-3-methoxy-N-(2-morpholin-4-ylethyl)benzamide has a molecular weight of 575.13 g/mol, XLogP of 4.07, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(3-chlorophenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]-3-methoxy-N-(2-morpholin-4-ylethyl)benzamide is sourced from PubChem (CID 42826097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).