4-(2-chlorophenyl)sulfonyl-9-[2-(1-methylpyrrolidin-2-yl)ethoxy]-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepine

C27H30ClN3O4S — CID 45240664

IUPAC4-(2-chlorophenyl)sulfonyl-9-[2-(1-methylpyrrolidin-2-yl)ethoxy]-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCN1CCCC1CCOc1cc(-c2cccnc2)cc2c1OCCN(S(=O)(=O)c1ccccc1Cl)C2
InChIInChI=1S/C27H30ClN3O4S/c1-30-12-5-7-23(30)10-14-34-25-17-21(20-6-4-11-29-18-20)16-22-19-31(13-15-35-27(22)25)36(32,33)26-9-3-2-8-24(26)28/h2-4,6,8-9,11,16-18,23H,5,7,10,12-15,19H2,1H3
InChIKeyJCVIZEZRXZPCQI-UHFFFAOYSA-N
MW528.07 g/mol
LogP4.85
Rot. Bonds7

About 4-(2-chlorophenyl)sulfonyl-9-[2-(1-methylpyrrolidin-2-yl)ethoxy]-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepine

4-(2-chlorophenyl)sulfonyl-9-[2-(1-methylpyrrolidin-2-yl)ethoxy]-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 45240664) has the molecular formula C27H30ClN3O4S and a molecular weight of 528.07 g/mol. Its IUPAC name is 4-(2-chlorophenyl)sulfonyl-9-[2-(1-methylpyrrolidin-2-yl)ethoxy]-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name4-(2-chlorophenyl)sulfonyl-9-[2-(1-methylpyrrolidin-2-yl)ethoxy]-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID45240664
Molecular FormulaC27H30ClN3O4S
Molecular Weight528.07 g/mol
Exact Mass527.16
IUPAC Name4-(2-chlorophenyl)sulfonyl-9-[2-(1-methylpyrrolidin-2-yl)ethoxy]-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCN1CCCC1CCOc1cc(-c2cccnc2)cc2c1OCCN(S(=O)(=O)c1ccccc1Cl)C2
InChIInChI=1S/C27H30ClN3O4S/c1-30-12-5-7-23(30)10-14-34-25-17-21(20-6-4-11-29-18-20)16-22-19-31(13-15-35-27(22)25)36(32,33)26-9-3-2-8-24(26)28/h2-4,6,8-9,11,16-18,23H,5,7,10,12-15,19H2,1H3
InChIKeyJCVIZEZRXZPCQI-UHFFFAOYSA-N
XLogP4.85
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.07
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-(2-chlorophenyl)sulfonyl-9-methoxy-7-(6-methoxy-2-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 42430049
(E)-3-(2-chlorophenyl)-1-[9-(oxan-2-ylmethoxy)-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]prop-2-en-1-one
CID 45227672
3-(3-methylpyrazol-1-yl)-1-[9-[[(2S)-oxan-2-yl]methoxy]-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one
CID 42166270
2-methyl-3-[2-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyridine
CID 70084803
1-(2-chlorophenyl)sulfonyl-3-[(1-methylpyrrolidin-2-yl)methyl]pyrrolo[3,2-b]pyridine
CID 75078966
9-methoxy-4-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-7-thiophen-2-yl-3,5-dihydro-2H-1,4-benzoxazepine
CID 95204663
2-chloro-6-[2-(1-methylpyrrolidin-2-yl)ethoxy]aniline
CID 104835031
1-methyl-2-(2-phenoxyethyl)piperidine
CID 23339547
9-methoxy-4-[3-(5-methylfuran-2-yl)butyl]-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepine
CID 45187175
3-chloro-4-[2-(1-methylpiperidin-2-yl)ethoxy]benzonitrile
CID 103603446
4-(9H-fluoren-2-ylmethyl)-9-methoxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepine
CID 26282048
3-chloro-4-[2-(1-methylpyrrolidin-2-yl)ethoxy]aniline
CID 61102885

Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)sulfonyl-9-[2-(1-methylpyrrolidin-2-yl)ethoxy]-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of 4-(2-chlorophenyl)sulfonyl-9-[2-(1-methylpyrrolidin-2-yl)ethoxy]-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepine (CID 45240664) is 4-(2-chlorophenyl)sulfonyl-9-[2-(1-methylpyrrolidin-2-yl)ethoxy]-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for 4-(2-chlorophenyl)sulfonyl-9-[2-(1-methylpyrrolidin-2-yl)ethoxy]-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for 4-(2-chlorophenyl)sulfonyl-9-[2-(1-methylpyrrolidin-2-yl)ethoxy]-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepine is CN1CCCC1CCOc1cc(-c2cccnc2)cc2c1OCCN(S(=O)(=O)c1ccccc1Cl)C2.
What is the InChIKey of 4-(2-chlorophenyl)sulfonyl-9-[2-(1-methylpyrrolidin-2-yl)ethoxy]-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is JCVIZEZRXZPCQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN3O4S/c1-30-12-5-7-23(30)10-14-34-25-17-21(20-6-4-11-29-18-20)16-22-19-31(13-15-35-27(22)25)36(32,33)26-9-3-2-8-24(26)28/h2-4,6,8-9,11,16-18,23H,5,7,10,12-15,19H2,1H3.
What are the key properties of 4-(2-chlorophenyl)sulfonyl-9-[2-(1-methylpyrrolidin-2-yl)ethoxy]-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepine?
4-(2-chlorophenyl)sulfonyl-9-[2-(1-methylpyrrolidin-2-yl)ethoxy]-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 528.07 g/mol, XLogP of 4.85, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)sulfonyl-9-[2-(1-methylpyrrolidin-2-yl)ethoxy]-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 45240664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).