3-(benzenesulfonyl)-8-[(7S)-7-cycloheptyl-1,4-diazepan-1-yl]quinoline

C27H33N3O2S — CID 67960440

IUPAC3-(benzenesulfonyl)-8-[(7S)-7-cycloheptyl-1,4-diazepan-1-yl]quinoline
SMILESO=S(=O)(c1ccccc1)c1cnc2c(N3CCNCC[C@H]3C3CCCCCC3)cccc2c1
InChIInChI=1S/C27H33N3O2S/c31-33(32,23-12-6-3-7-13-23)24-19-22-11-8-14-26(27(22)29-20-24)30-18-17-28-16-15-25(30)21-9-4-1-2-5-10-21/h3,6-8,11-14,19-21,25,28H,1-2,4-5,9-10,15-18H2/t25-/m0/s1
InChIKeyMQNAWTWXHRRXOY-VWLOTQADSA-N
MW463.65 g/mol
LogP5.21
Rot. Bonds4

About 3-(benzenesulfonyl)-8-[(7S)-7-cycloheptyl-1,4-diazepan-1-yl]quinoline

3-(benzenesulfonyl)-8-[(7S)-7-cycloheptyl-1,4-diazepan-1-yl]quinoline (PubChem CID 67960440) has the molecular formula C27H33N3O2S and a molecular weight of 463.65 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-8-[(7S)-7-cycloheptyl-1,4-diazepan-1-yl]quinoline.

Molecular Properties

Compound Name3-(benzenesulfonyl)-8-[(7S)-7-cycloheptyl-1,4-diazepan-1-yl]quinoline
PubChem CID67960440
Molecular FormulaC27H33N3O2S
Molecular Weight463.65 g/mol
Exact Mass463.23
IUPAC Name3-(benzenesulfonyl)-8-[(7S)-7-cycloheptyl-1,4-diazepan-1-yl]quinoline
SMILESO=S(=O)(c1ccccc1)c1cnc2c(N3CCNCC[C@H]3C3CCCCCC3)cccc2c1
InChIInChI=1S/C27H33N3O2S/c31-33(32,23-12-6-3-7-13-23)24-19-22-11-8-14-26(27(22)29-20-24)30-18-17-28-16-15-25(30)21-9-4-1-2-5-10-21/h3,6-8,11-14,19-21,25,28H,1-2,4-5,9-10,15-18H2/t25-/m0/s1
InChIKeyMQNAWTWXHRRXOY-VWLOTQADSA-N
XLogP5.21
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.65
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-8-[(7S)-7-cycloheptyl-1,4-diazepan-1-yl]quinoline?
The IUPAC name of 3-(benzenesulfonyl)-8-[(7S)-7-cycloheptyl-1,4-diazepan-1-yl]quinoline (CID 67960440) is 3-(benzenesulfonyl)-8-[(7S)-7-cycloheptyl-1,4-diazepan-1-yl]quinoline.
What is the SMILES notation for 3-(benzenesulfonyl)-8-[(7S)-7-cycloheptyl-1,4-diazepan-1-yl]quinoline?
The canonical SMILES for 3-(benzenesulfonyl)-8-[(7S)-7-cycloheptyl-1,4-diazepan-1-yl]quinoline is O=S(=O)(c1ccccc1)c1cnc2c(N3CCNCC[C@H]3C3CCCCCC3)cccc2c1.
What is the InChIKey of 3-(benzenesulfonyl)-8-[(7S)-7-cycloheptyl-1,4-diazepan-1-yl]quinoline?
The InChIKey is MQNAWTWXHRRXOY-VWLOTQADSA-N. The full InChI is InChI=1S/C27H33N3O2S/c31-33(32,23-12-6-3-7-13-23)24-19-22-11-8-14-26(27(22)29-20-24)30-18-17-28-16-15-25(30)21-9-4-1-2-5-10-21/h3,6-8,11-14,19-21,25,28H,1-2,4-5,9-10,15-18H2/t25-/m0/s1.
What are the key properties of 3-(benzenesulfonyl)-8-[(7S)-7-cycloheptyl-1,4-diazepan-1-yl]quinoline?
3-(benzenesulfonyl)-8-[(7S)-7-cycloheptyl-1,4-diazepan-1-yl]quinoline has a molecular weight of 463.65 g/mol, XLogP of 5.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-8-[(7S)-7-cycloheptyl-1,4-diazepan-1-yl]quinoline is sourced from PubChem (CID 67960440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).