4-(dipropylsulfamoyl)-N-[(1S,2R)-2-[[(3S)-5-methyl-2-oxo-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)hexan-3-yl]carbamoyl]cyclohexyl]benzamide

C37H54N4O5S — CID 10168649

IUPAC4-(dipropylsulfamoyl)-N-[(1S,2R)-2-[[(3S)-5-methyl-2-oxo-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)hexan-3-yl]carbamoyl]cyclohexyl]benzamide
SMILESCCCN(CCC)S(=O)(=O)c1ccc(C(=O)N[C@H]2CCCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)CN2CCCc3ccccc3C2)cc1
InChIInChI=1S/C37H54N4O5S/c1-5-21-41(22-6-2)47(45,46)31-19-17-29(18-20-31)36(43)38-33-16-10-9-15-32(33)37(44)39-34(24-27(3)4)35(42)26-40-23-11-14-28-12-7-8-13-30(28)25-40/h7-8,12-13,17-20,27,32-34H,5-6,9-11,14-16,21-26H2,1-4H3,(H,38,43)(H,39,44)/t32-,33+,34+/m1/s1
InChIKeyAONAQHBEMONTHA-WKNISULPSA-N
MW666.93 g/mol
LogP5.33
Rot. Bonds15

About 4-(dipropylsulfamoyl)-N-[(1S,2R)-2-[[(3S)-5-methyl-2-oxo-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)hexan-3-yl]carbamoyl]cyclohexyl]benzamide

4-(dipropylsulfamoyl)-N-[(1S,2R)-2-[[(3S)-5-methyl-2-oxo-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)hexan-3-yl]carbamoyl]cyclohexyl]benzamide (PubChem CID 10168649) has the molecular formula C37H54N4O5S and a molecular weight of 666.93 g/mol. Its IUPAC name is 4-(dipropylsulfamoyl)-N-[(1S,2R)-2-[[(3S)-5-methyl-2-oxo-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)hexan-3-yl]carbamoyl]cyclohexyl]benzamide.

Molecular Properties

Compound Name4-(dipropylsulfamoyl)-N-[(1S,2R)-2-[[(3S)-5-methyl-2-oxo-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)hexan-3-yl]carbamoyl]cyclohexyl]benzamide
PubChem CID10168649
Molecular FormulaC37H54N4O5S
Molecular Weight666.93 g/mol
Exact Mass666.38
IUPAC Name4-(dipropylsulfamoyl)-N-[(1S,2R)-2-[[(3S)-5-methyl-2-oxo-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)hexan-3-yl]carbamoyl]cyclohexyl]benzamide
SMILESCCCN(CCC)S(=O)(=O)c1ccc(C(=O)N[C@H]2CCCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)CN2CCCc3ccccc3C2)cc1
InChIInChI=1S/C37H54N4O5S/c1-5-21-41(22-6-2)47(45,46)31-19-17-29(18-20-31)36(43)38-33-16-10-9-15-32(33)37(44)39-34(24-27(3)4)35(42)26-40-23-11-14-28-12-7-8-13-30(28)25-40/h7-8,12-13,17-20,27,32-34H,5-6,9-11,14-16,21-26H2,1-4H3,(H,38,43)(H,39,44)/t32-,33+,34+/m1/s1
InChIKeyAONAQHBEMONTHA-WKNISULPSA-N
XLogP5.33
TPSA115.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.93
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(dipropylsulfamoyl)-N-[(1S,2R)-2-[[(3S)-5-methyl-2-oxo-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)hexan-3-yl]carbamoyl]cyclohexyl]benzamide?
The IUPAC name of 4-(dipropylsulfamoyl)-N-[(1S,2R)-2-[[(3S)-5-methyl-2-oxo-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)hexan-3-yl]carbamoyl]cyclohexyl]benzamide (CID 10168649) is 4-(dipropylsulfamoyl)-N-[(1S,2R)-2-[[(3S)-5-methyl-2-oxo-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)hexan-3-yl]carbamoyl]cyclohexyl]benzamide.
What is the SMILES notation for 4-(dipropylsulfamoyl)-N-[(1S,2R)-2-[[(3S)-5-methyl-2-oxo-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)hexan-3-yl]carbamoyl]cyclohexyl]benzamide?
The canonical SMILES for 4-(dipropylsulfamoyl)-N-[(1S,2R)-2-[[(3S)-5-methyl-2-oxo-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)hexan-3-yl]carbamoyl]cyclohexyl]benzamide is CCCN(CCC)S(=O)(=O)c1ccc(C(=O)N[C@H]2CCCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)CN2CCCc3ccccc3C2)cc1.
What is the InChIKey of 4-(dipropylsulfamoyl)-N-[(1S,2R)-2-[[(3S)-5-methyl-2-oxo-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)hexan-3-yl]carbamoyl]cyclohexyl]benzamide?
The InChIKey is AONAQHBEMONTHA-WKNISULPSA-N. The full InChI is InChI=1S/C37H54N4O5S/c1-5-21-41(22-6-2)47(45,46)31-19-17-29(18-20-31)36(43)38-33-16-10-9-15-32(33)37(44)39-34(24-27(3)4)35(42)26-40-23-11-14-28-12-7-8-13-30(28)25-40/h7-8,12-13,17-20,27,32-34H,5-6,9-11,14-16,21-26H2,1-4H3,(H,38,43)(H,39,44)/t32-,33+,34+/m1/s1.
What are the key properties of 4-(dipropylsulfamoyl)-N-[(1S,2R)-2-[[(3S)-5-methyl-2-oxo-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)hexan-3-yl]carbamoyl]cyclohexyl]benzamide?
4-(dipropylsulfamoyl)-N-[(1S,2R)-2-[[(3S)-5-methyl-2-oxo-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)hexan-3-yl]carbamoyl]cyclohexyl]benzamide has a molecular weight of 666.93 g/mol, XLogP of 5.33, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dipropylsulfamoyl)-N-[(1S,2R)-2-[[(3S)-5-methyl-2-oxo-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)hexan-3-yl]carbamoyl]cyclohexyl]benzamide is sourced from PubChem (CID 10168649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).