N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]morpholine-3-carboxamide

C18H27N3O4S — CID 119675117

IUPACN-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]morpholine-3-carboxamide
SMILESCc1ccc(NC(=O)C2COCCN2)cc1S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C18H27N3O4S/c1-14-6-7-15(20-18(22)16-13-25-11-8-19-16)12-17(14)26(23,24)21-9-4-2-3-5-10-21/h6-7,12,16,19H,2-5,8-11,13H2,1H3,(H,20,22)
InChIKeyQVRVQZOQTJVDDL-UHFFFAOYSA-N
MW381.50 g/mol
LogP1.49
Rot. Bonds4

About N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]morpholine-3-carboxamide

N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]morpholine-3-carboxamide (PubChem CID 119675117) has the molecular formula C18H27N3O4S and a molecular weight of 381.50 g/mol. Its IUPAC name is N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]morpholine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]morpholine-3-carboxamide
PubChem CID119675117
Molecular FormulaC18H27N3O4S
Molecular Weight381.50 g/mol
Exact Mass381.17
IUPAC NameN-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]morpholine-3-carboxamide
SMILESCc1ccc(NC(=O)C2COCCN2)cc1S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C18H27N3O4S/c1-14-6-7-15(20-18(22)16-13-25-11-8-19-16)12-17(14)26(23,24)21-9-4-2-3-5-10-21/h6-7,12,16,19H,2-5,8-11,13H2,1H3,(H,20,22)
InChIKeyQVRVQZOQTJVDDL-UHFFFAOYSA-N
XLogP1.49
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)morpholine-3-carboxamide
CID 119688738
N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)piperidine-2-carboxamide
CID 119263645
N-[4-methyl-3-(phenylsulfamoyl)phenyl]morpholine-3-carboxamide
CID 119730948
N-(3,4-dimethylphenyl)morpholine-3-carboxamide;hydrochloride
CID 119670622
1-methyl-N-(4-methyl-3-pyrrolidin-1-ylsulfonylphenyl)piperidine-4-carboxamide
CID 50875261
N-[3-(dimethylamino)-4-methylphenyl]morpholine-3-carboxamide
CID 115377301
N-[4-(azepane-1-carbonylamino)phenyl]morpholine-3-carboxamide
CID 119761499
(3S)-N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 41000679
N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]propanamide
CID 26522243
(2R)-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)oxolane-2-carboxamide
CID 7979090
N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-(methylamino)acetamide
CID 119675127
3,5-dimethyl-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)benzamide
CID 24635475

Frequently Asked Questions

What is the IUPAC name of N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]morpholine-3-carboxamide?
The IUPAC name of N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]morpholine-3-carboxamide (CID 119675117) is N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]morpholine-3-carboxamide.
What is the SMILES notation for N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]morpholine-3-carboxamide?
The canonical SMILES for N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]morpholine-3-carboxamide is Cc1ccc(NC(=O)C2COCCN2)cc1S(=O)(=O)N1CCCCCC1.
What is the InChIKey of N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]morpholine-3-carboxamide?
The InChIKey is QVRVQZOQTJVDDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O4S/c1-14-6-7-15(20-18(22)16-13-25-11-8-19-16)12-17(14)26(23,24)21-9-4-2-3-5-10-21/h6-7,12,16,19H,2-5,8-11,13H2,1H3,(H,20,22).
What are the key properties of N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]morpholine-3-carboxamide?
N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]morpholine-3-carboxamide has a molecular weight of 381.50 g/mol, XLogP of 1.49, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]morpholine-3-carboxamide is sourced from PubChem (CID 119675117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).