N-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-N,1-dimethyl-4-morpholin-4-ylsulfonylpyrrole-2-carboxamide

C22H30N4O5S — CID 24551520

IUPACN-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-N,1-dimethyl-4-morpholin-4-ylsulfonylpyrrole-2-carboxamide
SMILESCCN1CC(CN(C)C(=O)c2cc(S(=O)(=O)N3CCOCC3)cn2C)Oc2ccccc21
InChIInChI=1S/C22H30N4O5S/c1-4-25-15-17(31-21-8-6-5-7-19(21)25)14-24(3)22(27)20-13-18(16-23(20)2)32(28,29)26-9-11-30-12-10-26/h5-8,13,16-17H,4,9-12,14-15H2,1-3H3
InChIKeyZQCQNXQKKDTUPD-UHFFFAOYSA-N
MW462.57 g/mol
LogP1.41
Rot. Bonds6

About N-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-N,1-dimethyl-4-morpholin-4-ylsulfonylpyrrole-2-carboxamide

N-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-N,1-dimethyl-4-morpholin-4-ylsulfonylpyrrole-2-carboxamide (PubChem CID 24551520) has the molecular formula C22H30N4O5S and a molecular weight of 462.57 g/mol. Its IUPAC name is N-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-N,1-dimethyl-4-morpholin-4-ylsulfonylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-N,1-dimethyl-4-morpholin-4-ylsulfonylpyrrole-2-carboxamide
PubChem CID24551520
Molecular FormulaC22H30N4O5S
Molecular Weight462.57 g/mol
Exact Mass462.19
IUPAC NameN-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-N,1-dimethyl-4-morpholin-4-ylsulfonylpyrrole-2-carboxamide
SMILESCCN1CC(CN(C)C(=O)c2cc(S(=O)(=O)N3CCOCC3)cn2C)Oc2ccccc21
InChIInChI=1S/C22H30N4O5S/c1-4-25-15-17(31-21-8-6-5-7-19(21)25)14-24(3)22(27)20-13-18(16-23(20)2)32(28,29)26-9-11-30-12-10-26/h5-8,13,16-17H,4,9-12,14-15H2,1-3H3
InChIKeyZQCQNXQKKDTUPD-UHFFFAOYSA-N
XLogP1.41
TPSA84.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.57
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-N-methyl-3-methylsulfonylbenzamide
CID 51239164
N-[2-(4-chlorophenoxy)ethyl]-N,1-dimethyl-4-morpholin-4-ylsulfonylpyrrole-2-carboxamide
CID 16572548
N,1-dimethyl-N-[(2-methylphenyl)methyl]-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide
CID 18103125
1-methyl-4-morpholin-4-ylsulfonyl-N-(2-phenylethyl)pyrrole-2-carboxamide
CID 22519089
N-(2,3-dihydroindol-1-ylsulfonyl)-1-methyl-4-morpholin-4-ylsulfonylpyrrole-2-carboxamide
CID 154836055
N-[[2-(diethylaminomethyl)phenyl]methyl]-1-methyl-4-morpholin-4-ylsulfonylpyrrole-2-carboxamide
CID 24532722
1-[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-1-methyl-3-(2,2,2-trifluoroethyl)urea
CID 95153970
2-bromo-N-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-5-fluoro-N-methylbenzamide
CID 24551481
N-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-3-methoxy-N,4-dimethylbenzamide
CID 24551493
N-butyl-1-methyl-4-morpholin-4-ylsulfonylpyrrole-2-carboxamide
CID 17411212
N-[2-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl-methylamino]-2-oxoethyl]-3-methylbenzamide
CID 46656096
(2S)-1-acetyl-N-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methylpyrrolidine-2-carboxamide
CID 94033106

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-N,1-dimethyl-4-morpholin-4-ylsulfonylpyrrole-2-carboxamide?
The IUPAC name of N-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-N,1-dimethyl-4-morpholin-4-ylsulfonylpyrrole-2-carboxamide (CID 24551520) is N-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-N,1-dimethyl-4-morpholin-4-ylsulfonylpyrrole-2-carboxamide.
What is the SMILES notation for N-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-N,1-dimethyl-4-morpholin-4-ylsulfonylpyrrole-2-carboxamide?
The canonical SMILES for N-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-N,1-dimethyl-4-morpholin-4-ylsulfonylpyrrole-2-carboxamide is CCN1CC(CN(C)C(=O)c2cc(S(=O)(=O)N3CCOCC3)cn2C)Oc2ccccc21.
What is the InChIKey of N-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-N,1-dimethyl-4-morpholin-4-ylsulfonylpyrrole-2-carboxamide?
The InChIKey is ZQCQNXQKKDTUPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O5S/c1-4-25-15-17(31-21-8-6-5-7-19(21)25)14-24(3)22(27)20-13-18(16-23(20)2)32(28,29)26-9-11-30-12-10-26/h5-8,13,16-17H,4,9-12,14-15H2,1-3H3.
What are the key properties of N-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-N,1-dimethyl-4-morpholin-4-ylsulfonylpyrrole-2-carboxamide?
N-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-N,1-dimethyl-4-morpholin-4-ylsulfonylpyrrole-2-carboxamide has a molecular weight of 462.57 g/mol, XLogP of 1.41, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-N,1-dimethyl-4-morpholin-4-ylsulfonylpyrrole-2-carboxamide is sourced from PubChem (CID 24551520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).