4-[2-chloro-5-(cyclopropanecarbonylamino)phenyl]-N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]benzamide

C28H28ClN3O4S — CID 71588888

IUPAC4-[2-chloro-5-(cyclopropanecarbonylamino)phenyl]-N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]benzamide
SMILESO=C(Nc1ccc(CN2CCS(=O)(=O)CC2)cc1)c1ccc(-c2cc(NC(=O)C3CC3)ccc2Cl)cc1
InChIInChI=1S/C28H28ClN3O4S/c29-26-12-11-24(31-28(34)22-7-8-22)17-25(26)20-3-5-21(6-4-20)27(33)30-23-9-1-19(2-10-23)18-32-13-15-37(35,36)16-14-32/h1-6,9-12,17,22H,7-8,13-16,18H2,(H,30,33)(H,31,34)
InChIKeyNQHYYAFPKRKTMA-UHFFFAOYSA-N
MW538.07 g/mol
LogP4.84
Rot. Bonds7

About 4-[2-chloro-5-(cyclopropanecarbonylamino)phenyl]-N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]benzamide

4-[2-chloro-5-(cyclopropanecarbonylamino)phenyl]-N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]benzamide (PubChem CID 71588888) has the molecular formula C28H28ClN3O4S and a molecular weight of 538.07 g/mol. Its IUPAC name is 4-[2-chloro-5-(cyclopropanecarbonylamino)phenyl]-N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]benzamide.

Molecular Properties

Compound Name4-[2-chloro-5-(cyclopropanecarbonylamino)phenyl]-N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]benzamide
PubChem CID71588888
Molecular FormulaC28H28ClN3O4S
Molecular Weight538.07 g/mol
Exact Mass537.15
IUPAC Name4-[2-chloro-5-(cyclopropanecarbonylamino)phenyl]-N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]benzamide
SMILESO=C(Nc1ccc(CN2CCS(=O)(=O)CC2)cc1)c1ccc(-c2cc(NC(=O)C3CC3)ccc2Cl)cc1
InChIInChI=1S/C28H28ClN3O4S/c29-26-12-11-24(31-28(34)22-7-8-22)17-25(26)20-3-5-21(6-4-20)27(33)30-23-9-1-19(2-10-23)18-32-13-15-37(35,36)16-14-32/h1-6,9-12,17,22H,7-8,13-16,18H2,(H,30,33)(H,31,34)
InChIKeyNQHYYAFPKRKTMA-UHFFFAOYSA-N
XLogP4.84
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.07
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-chloro-5-(cyclohexanecarbonylamino)phenyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide
CID 67371224
4-[5-(cyclopropanecarbonylamino)-2-[3-(dimethylamino)propoxy]phenyl]-N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]benzamide
CID 71588921
(2S)-N-[3-[4-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]carbamoyl]phenyl]-4-methylphenyl]pyrrolidine-2-carboxamide
CID 71588885
N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-4-[5-(hydroxymethyl)-2-methylphenyl]benzamide
CID 59822356
4-(5-cyano-2-methylphenyl)-N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]benzamide
CID 59822390
N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-4-methoxybenzamide
CID 2811596
4-[5-(cyclopropanecarbonylamino)-2-(trifluoromethoxy)phenyl]-N-[4-[(4-propylsulfonylpiperazin-1-yl)methyl]phenyl]benzamide
CID 57339445
4-[2-chloro-5-(cyclohexylcarbamoylamino)phenyl]-N-[4-[(4-propan-2-ylsulfonylpiperazin-1-yl)methyl]phenyl]benzamide
CID 67371599
N-(4-carbamoylphenyl)-1-[(3,4-dichlorophenyl)methyl]piperidine-4-carboxamide
CID 38105132
4-(2-chlorophenyl)-N-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]benzamide
CID 141171867
[4-(piperidin-1-ylmethyl)phenyl] 4-[5-(cyclopropanecarbonylamino)-2-methylphenyl]benzoate
CID 91180812
4-(azepan-1-ylmethyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]benzamide
CID 43922202

Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-5-(cyclopropanecarbonylamino)phenyl]-N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]benzamide?
The IUPAC name of 4-[2-chloro-5-(cyclopropanecarbonylamino)phenyl]-N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]benzamide (CID 71588888) is 4-[2-chloro-5-(cyclopropanecarbonylamino)phenyl]-N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]benzamide.
What is the SMILES notation for 4-[2-chloro-5-(cyclopropanecarbonylamino)phenyl]-N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]benzamide?
The canonical SMILES for 4-[2-chloro-5-(cyclopropanecarbonylamino)phenyl]-N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]benzamide is O=C(Nc1ccc(CN2CCS(=O)(=O)CC2)cc1)c1ccc(-c2cc(NC(=O)C3CC3)ccc2Cl)cc1.
What is the InChIKey of 4-[2-chloro-5-(cyclopropanecarbonylamino)phenyl]-N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]benzamide?
The InChIKey is NQHYYAFPKRKTMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN3O4S/c29-26-12-11-24(31-28(34)22-7-8-22)17-25(26)20-3-5-21(6-4-20)27(33)30-23-9-1-19(2-10-23)18-32-13-15-37(35,36)16-14-32/h1-6,9-12,17,22H,7-8,13-16,18H2,(H,30,33)(H,31,34).
What are the key properties of 4-[2-chloro-5-(cyclopropanecarbonylamino)phenyl]-N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]benzamide?
4-[2-chloro-5-(cyclopropanecarbonylamino)phenyl]-N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]benzamide has a molecular weight of 538.07 g/mol, XLogP of 4.84, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-5-(cyclopropanecarbonylamino)phenyl]-N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]benzamide is sourced from PubChem (CID 71588888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).